% --- Citazioni --- %

@article{Longato2023,
author = {Longato, Alessandro and Vanzan, Mirko and Colusso, Elena and Corni, Stefano and Martucci, Alessandro},
title = {Enhancing Tungsten Oxide Gasochromism with Noble Metal Nanoparticles: The Importance of the Interface},
journal = {Small},
volume = {19},
number = {6},
pages = {2205522},
keywords = {hydrogen sensing, interfaces, metal nanoparticles, optical sensors, spillover, tungsten oxide},
doi = {https://doi.org/10.1002/smll.202205522},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202205522},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/smll.202205522},
abstract = {Abstract Crystalline tungsten trioxide (WO3) thin films covered by noble metal (gold and platinum) nanoparticles are synthesized via wet chemistry and used as optical sensors for gaseous hydrogen. Sensing performances are strongly influenced by the catalyst used, with platinum (Pt) resulting as best. Surprisingly, it is found that gold (Au) can provide remarkable sensing activity that tuned out to be strongly dependent on the nanoparticle size: devices sensitized with smaller nanoparticles display better H2 sensing performance. Computational insight based on density functional theory calculations suggested that this can be related to processes occurring specifically at the Au nanoparticle-WO3 interface (whose extent is in fact dependent on the nanoparticle size), where the hydrogen dissociative adsorption turns out to be possible. While both experiments and calculations single out Pt as better than Au for sensing, the present work reveals how an exquisitely nanoscopic effect can yield unexpected sensing performance for Au on WO3, and how these performances can be tuned by controlling the nanoscale features of the system.},
year = {2023}
}

﻿@Article{Vanzan2021,
author={Vanzan, Mirko
and Cesca, Tiziana
and Kalinic, Boris
and Maurizio, Chiara
and Mattei, Giovanni
and Corni, Stefano},
title={Lanthanide Ions Sensitization by Small Noble Metal Nanoclusters},
journal={ACS Photonics},
year={2021},
month={May},
day={19},
publisher={American Chemical Society},
volume={8},
number={5},
pages={1364-1376},
doi={10.1021/acsphotonics.0c01884},
url={https://doi.org/10.1021/acsphotonics.0c01884}
}

@article{Vanzan_aurh,
author = {Vanzan, Mirko and Jones, Robert M. and Corni, Stefano and D'Agosta, Roberto and Baletto, Francesca},
title = {Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties},
journal = {ChemPhysChem},
volume = {23},
number = {8},
pages = {e202200035},
keywords = {nanoclusters, nanoalloys, AuRh, synthesis, density functional calculations, multiscale modelling},
doi = {https://doi.org/10.1002/cphc.202200035},
url = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cphc.202200035},
eprint = {https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cphc.202200035},
abstract = {Abstract We studied the formation of AuRh nanoalloys (between 20–150 atoms) in the gas phase by means of Molecular Dynamics (MD) calculations, exploring three possible formation processes: one-by-one growth, coalescence, and nanodroplets annealing. As a general trend, we recover a predominance of Rh@Au core-shell ordering over other chemical configurations. We identify new structural motifs with enhanced thermal stabilities. The physical features of those selected systems were studied at the Density Functional Theory (DFT) level, revealing profound correlations between the nanoalloys morphology and properties. Surprisingly, the arrangement of the inner Rh core seems to play a dominant role on nanoclusters’ physical features like the HOMO-LUMO gap and magnetic moment. Strong charge separations are recovered within the nanoalloys suggesting the existence of charge-transfer transitions.},
year = {2022}
}

﻿@Article{Vanzan2023,
author={Vanzan, Mirko
and Gil, Gabriel
and Castaldo, Davide
and Nordlander, Peter
and Corni, Stefano},
title={Energy Transfer to Molecular Adsorbates by Transient Hot Electron Spillover},
journal={Nano Letters},
year={2023},
month={Apr},
day={12},
publisher={American Chemical Society},
volume={23},
number={7},
pages={2719-2725},
issn={1530-6984},
doi={10.1021/acs.nanolett.3c00013},
url={https://doi.org/10.1021/acs.nanolett.3c00013}
}

@article{Baletto2002JPC,
author={F. Baletto; and R. Ferrando; and A. Fortunelli; and F. Montalenti; and C. Mottet},
journal={J. Chem. Phys.},
year ={2002},
volume = {116}, 
pages={3856–3863}, 
}
@article{Granqvist,
    author = {C. G. Granqvist and R. A. Buhrman},
    title = {Ultrafine metal particles},
    journal = {Journal of Applied Physics},
    year = {1976},
volume= {47}, 
pages={2200–2219},
doi={https://doi.org/10.1063/1.322870},
}

@article{Baletto2019,
    author = {F. Baletto},
    title = {Structural properties of sub-nanometer metallic clusters},
    journal = {Journal of Physics: Condensed Matter}, 
volume={31}, pages={113001},
    year = {2019},
}
% Esempio citazione di un libro %
@book{CleanCode,
    author = {Martin, Robert C.},
    title = {Clean Code: A Handbook of Agile Software Craftsmanship},
    year = {2008},
    isbn = {0132350882},
    publisher = {Prentice Hall PTR},
    address = {USA},
    edition = {1}
}


@book{BookRoy,
    author = {Roy L. Johnston},
    title = {Atomic and Molecular Clusters},
    year = {2002},
    isbn = {9780367805814},
    publisher = {CRC Press Location London},
    edition = {1}
}

@book{Eulero,
    author = {L. Euler},
    title = {Institutionum calculi integralis},
    year = {1768},
}


@article{FerrandoNanoalloys,
    author = {Ferrando, Riccardo and Jellinek, Julius and Johnston, Roy L.},
    title = {Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles},
    journal = {Chemical Reviews},
    volume = {108},
    number = {3},
    pages = {845-910},
    year = {2008},
    doi = {10.1021/cr040090g},
    note ={PMID: 18335972},
}




@article{CrossoveramongstructuralmotifsBaletto,
author = {Baletto, Francesca and Ferrando, Riccardo and Fortunelli, Alessandro and Montalenti, Francesco and Mottet, C.},
year = {2002},
month = {03},
pages = {},
title = {Crossover among structural motifs in transition and noble-metal clusters},
volume = {116},
journal = {Chemical Physics - CHEM PHYS},
doi = {10.1063/1.1448484}
}



@article{VelocityVerlet,
  title = {Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules},
  author = {Verlet, Loup},
  journal = {Phys. Rev.},
  volume = {159},
  issue = {1},
  pages = {98--103},
  numpages = {0},
  year = {1967},
  month = {July},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.159.98},
  \optURL = {https://link.aps.org/doi/10.1103/PhysRev.159.98}
}




@article{Andersen,
author = {H. C. Andersen },
title = {Molecular dynamics simulations at constant pressure and/or temperature},
journal = {The Journal of Chemical Physics},
volume = {72},
number = {4},
pages = {2384-2393},
year = {1980},
doi = {10.1063/1.439486},

\optURL = {https://doi.org/10.1063/1.439486},
\opteprint = { https://doi.org/10.1063/1.439486},
}



@article{Cortes-Huerto,
author = {Cortes-Huerto,Robinson  and Goniakowski,Jacek  and Noguera,Claudine },
title = {An efficient many-body potential for the interaction of transition and noble metal nano-objects with an environment},
journal = {The Journal of Chemical Physics},
volume = {138},
number = {24},
pages = {244706},
year = {2013},
doi = {10.1063/1.4811670},

\optURL = {https://doi.org/10.1063/1.4811670},
\opteprint = { https://doi.org/10.1063/1.4811670},
}

@article{Cortes-Huerto2,
author ="Cortes-Huerto, Robinson and Goniakowski, Jacek and Noguera, Claudine",
title  ="Role of the environment in the stability of anisotropic gold particles",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2015",
volume  ="17",
issue  ="9",
pages  ="6305-6313",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C4CP05504G",
url  ="http://dx.doi.org/10.1039/C4CP05504G",
abstract  ="Despite the long-lasting interest in the synthesis control of nanoparticles (NPs) in both fundamental and applied nanosciences{,} the driving mechanisms responsible for their size and shape selectivity in an environment (solution) are not completely understood{,} and a clear assessment of the respective roles of equilibrium thermodynamics and growth kinetics is still missing. In this study{,} relying on an efficient atomistic computational approach{,} we decipher the dependence of energetics{,} shapes and morphologies of gold NPs on the strength and nature of the metal–environment interaction. We highlight the conditions under which the energy difference between isotropic and elongated gold NPs is reduced{,} thus prompting their thermodynamic coexistence. The study encompasses both monocrystalline and multi-twinned particles and extends over size ranges particularly representative of the nucleation and early growth stages. Computational results are further rationalized with arguments involving the dependence of facet and edge energies on the metal–environment interactions. We argue that by determining the abundance and diversity of particles nucleated in solution{,} thermodynamics may constitute an important bias influencing their final shape. The present results provide firm grounds for kinetic simulations of particle growth."}


@article{art:potrosato,
author = { V.   Rosato  and  M.   Guillope  and  B.   Legrand },
title = {Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model},
journal = {Philosophical Magazine A},
volume = {59},
number = {2},
pages = {321-336},
year  = {1989},
publisher = {Taylor & Francis},
doi = {10.1080/01418618908205062},

\optURL = {https://www.tandfonline.com/doi/abs/10.1080/01418618908205062
},
\opteprint = {https://www.tandfonline.com/doi/pdf/10.1080/01418618908205062
    
}

}


@article{doi:10.1021/acs.chemrev.8b00696,
author = {Astruc, Didier},
title = {Introduction: Nanoparticles in Catalysis},
journal = {Chemical Reviews},
volume = {120},
number = {2},
pages = {461-463},
year = {2020},
doi = {10.1021/acs.chemrev.8b00696},
    note ={PMID: 31964144},

\optURL = {  https://doi.org/10.1021/acs.chemrev.8b00696},
\opteprint = { 
        https://doi.org/10.1021/acs.chemrev.8b00696
    
}

}




@incollection{INGLEZAKIS200631,
title = {2 - Adsorption, Ion Exchange, and Catalysis},
editor = {Vassilis J. Inglezakis and Stavros G. Poulopoulos},
booktitle = {Adsorption, Ion Exchange and Catalysis},
publisher = {Elsevier},
address = {Amsterdam},
pages = {31-56},
year = {2006},
isbn = {978-0-444-52783-7},
doi = {https://doi.org/10.1016/B978-044452783-7/50002-1},
\optURL = {https://www.sciencedirect.com/science/article/pii/B9780444527837500021},
author = {Vassilis J. Inglezakis and Stavros G. Poulopoulos}
}



@incollection{ALAYOGLU201785,
title = {Chapter 3 - Achievements, Present Status, and Grand Challenges of Controlled Model Nanocatalysts},
editor = {Paolo Fornasiero and Matteo Cargnello},
series = {Studies in Surface Science and Catalysis},
publisher = {Elsevier},
volume = {177},
pages = {85-121},
year = {2017},
booktitle = {Morphological, Compositional, and Shape Control of Materials for Catalysis},
issn = {0167-2991},
doi = {https://doi.org/10.1016/B978-0-12-805090-3.00003-6},
\optURL = {https://www.sciencedirect.com/science/article/pii/B9780128050903000036},
author = {Selim Alayoglu},
keywords = {Catalytic activity, Heterogeneous catalysis, Morphology, Colloidally synthesized nanoparticles, CO oxidation, Hydrogenation reactions, Fischer-Tropsch synthesis, Platinum group metals, Hydrothermal synthesis},
}



@Article{C9NR01858A,
author ="Li, Lei and Li, Xinyu and Duan, Zhiyao and Meyer, Randall J. and Carr, Rob and Raman, Sumathy and Koziol, Lucas and Henkelman, Graeme",
title  ="Adaptive kinetic Monte Carlo simulations of surface segregation in PdAu nanoparticles",
journal  ="Nanoscale",
year  ="2019",
volume  ="11",
issue  ="21",
pages  ="10524-10535",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C9NR01858A",
\optURL  ="http://dx.doi.org/10.1039/C9NR01858A",
abstract  ="Surface segregation in bimetallic nanoparticles (NPs) is critically important for their catalytic activity because the activity is largely determined by the surface composition. Little{,} however{,} is known about the atomic scale mechanisms and kinetics of surface segregation. One reason is that it is hard to resolve atomic rearrangements experimentally. It is also difficult to model surface segregation at the atomic scale because the atomic rearrangements can take place on time scales of seconds or minutes – much longer than can be modeled with molecular dynamics. Here we use the adaptive kinetic Monte Carlo (AKMC) method to model the segregation dynamics in PdAu NPs over experimentally relevant time scales{,} and reveal the origin of kinetic stability of the core@shell and random alloy NPs at the atomic level. Our focus on PdAu NPs is motivated by experimental work showing that both core@shell and random alloy PdAu NPs with diameters of less than 2 nm are stable{,} indicating that one of these structures must be metastable and kinetically trapped. Our simulations show that both the Au@Pd and the PdAu random alloy NPs are metastable and kinetically trapped below 400 K over time scales of hours. These AKMC simulations provide insight into the energy landscape of the two NP structures{,} and the diffusion mechanisms that lead to segregation. In the core–shell NP{,} surface segregation occurs primarily on the (100) facet through both a vacancy-mediated and a concerted mechanism. The system becomes kinetically trapped when all corner sites in the core of the NP are occupied by Pd atoms. Higher energy barriers are required for further segregation{,} so that the metastable NP has a partially alloyed shell. In contrast{,} surface segregation in the random alloy PdAu NP is suppressed because the random alloy NP has reduced strain as compared to the Au@Pd NP{,} and the segregation mechanisms in the alloy require more elastic energy for exchange of Pd and Au and between the surface and subsurface."}



@article{Gonzales,
author = {Borbón-González, Dora J. and Fortunelli, Alessandro and Barcaro, Giovanni and Sementa, Luca and Johnston, Roy L. and Posada-Amarillas, Alvaro},
title = {Global Minimum Pt13M20 (M = Ag, Au, Cu, Pd) Dodecahedral Core–Shell Clusters},
journal = {The Journal of Physical Chemistry A},
volume = {117},
number = {51},
pages = {14261-14266},
year = {2013},
doi = {10.1021/jp410079t},
    note ={PMID: 24303915},

URL = { 
    
        https://doi.org/10.1021/jp410079t
    
    

},
eprint = { 
    
        https://doi.org/10.1021/jp410079t
    
    

}

}

@incollection{10.1088/978-0-7503-3587-4ch2,
author = {Benelmekki, Maria},
title = {Production of hybrid nanoparticles},
booktitle = {Designing Hybrid Nanoparticles (Second Edition)},
publisher = {IOP Publishing},
year = {2021},
series = {2053-2563},
type = {Book Chapter},
pages = {2-1 to 2-15},
abstract = {In chapter 2, updates on the modified magnetron-sputtering inert-gas-condensation
            system are presented, including newly developed systems to improve the production
            yield.},
\optURL = {https://dx.doi.org/10.1088/978-0-7503-3587-4ch2},
doi = {10.1088/978-0-7503-3587-4ch2},
isbn = {978-0-7503-3587-4}
}


@misc{site:sapphire,
author = {R. M. Jones },
title = {Sapphire},
year = {2022},
url = {https://github.com/kcl- tscm/Sapphire.git}
}


@misc{Lodis,
author = {Francesca Baletto},
title = {LoDis},
year = {2021},
url = {https://github.com/kcl-tscm/LoDiS},
}


@article{Zeni2022,
author = {Zeni, Claudio and Rossi, Kevin and Baletto, Francesca and Gironcoli, Stefano and Pavloudis, Theodore and Palmer, Richard and Kioseoglou, Joseph},
year = {2021},
month = {10},
pages = {},
title = {Data-driven simulation and characterisation of gold nanoparticle melting},
volume = {12},
journal = {Nature Communications},
doi = {10.1038/s41467-021-26199-7}
}

@article{art:sapphire,
author ="Jones, Robert, M. and Rossi, Kevin and Zeni, Claudio and Vanzan, Mirko and Vasiljevic, Igor and Santana-Bonilla, Alejandro and Baletto, Francesca",
title  ="Structural characterisation of nanoalloys for (photo)catalytic applications with the Sapphire library",
journal  ="Faraday Discuss.",
year  ="2023",
volume  ="242",
issue  ="0",
pages  ="326-352",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2FD00097K",
url  ="http://dx.doi.org/10.1039/D2FD00097K",
abstract  ="A non-trivial interplay rules the relationship between the structure and the chemophysical properties of a nanoparticle. In this context{,} characterization experiments{,} molecular dynamics simulations and electronic structure calculations may allow the variables that determine a given property to be pinpointed. Conversely{,} a rigorous computational characterization of the geometry and chemical ordering of metallic nanoparticles and nanoalloys enables discrimination of which descriptors could be linked with their stability and performance. To this end{,} we introduce a modular and open-source library{,} Sapphire{,} which may classify the structural characteristics of a given nanoparticle through several structural analysis techniques and order parameters. A special focus is geared towards using geometrical descriptors to make predictions on a given nanoparticle{'}s catalytic activity."}





@article{art:baletto2019,
issn = {0953-8984},
journal = {Journal of physics. Condensed matter},
keywords = {metallic clusters ; nano thermodynamics ; nanoparticles ; structural motifs ; structural transitions},
language = {eng},
number = {11},
pages = {113001-113001},
publisher = {IOP Publishing},
title = {Structural properties of sub-nanometer metallic clusters},
volume = {31},
year = {2019},
abstract = {At the nanoscale, the investigation of structural features becomes fundamental as we can establish relationships between cluster geometries and their physicochemical properties. The peculiarity lies in the variety of shapes often unusual and far from any geometrical and crystallographic intuition clusters can assume. In this respect, we should treat and consider nanoparticles as a new form of matter. Nanoparticle structures depend on their size, chemical composition, ordering, as well as external conditions e.g. synthesis method, pressure, temperature, support. On top of that, at finite temperatures nanoparticles can fluctuate among different structures, opening new and exciting horizons for the design of optimal nanoparticles for advanced applications. This article aims to overview geometrical features of transition metal clusters and of their various rearrangements.},
author = {Baletto, Francesca},
address = {England},
copyright = {2019 IOP Publishing Ltd},
}

@book{Kittel2004,
  added-at = {2011-04-14T10:28:42.000+0200},
  asin = {047141526X},
  author = {Kittel, Charles},
  \optURL = {https://www.bibsonomy.org/bibtex/2d4e036d9937063fecea5b99c8498cdaf/riche.ma},
  description = {Amazon.com: Introduction to Solid State Physics (9780471415268): Charles Kittel: Books},
  dewey = {530.41},
  ean = {9780471415268},
  edition = 8,
  interhash = {7c425e2261b6584cc1df9c2da6d13331},
  intrahash = {d4e036d9937063fecea5b99c8498cdaf},
  isbn = {9780471415268},
  keywords = {kittel solid_state_physics},
  publisher = {Wiley},
  timestamp = {2011-04-14T10:28:42.000+0200},
  title = {Introduction to Solid State Physics},
  \optURL = {http://www.amazon.com/Introduction-Solid-Physics-Charles-Kittel/dp/047141526X/ref=dp_ob_title_bk},
  year = 2004
}







% METODI SPERIMENTALI

@Article{Syntesis,
author ="Baig, Nadeem and Kammakakam, Irshad and Falath, Wail",
title  ="Nanomaterials: a review of synthesis methods{,} properties{,} recent progress{,} and challenges",
journal  ="Mater. Adv.",
year  ="2021",
volume  ="2",
issue  ="6",
pages  ="1821-1871",
publisher  ="RSC",
doi  ="10.1039/D0MA00807A",
\optURL  ="http://dx.doi.org/10.1039/D0MA00807A",
abstract  ="Nanomaterials have emerged as an amazing class of materials that consists of a broad spectrum of examples with at least one dimension in the range of 1 to 100 nm. Exceptionally high surface areas can be achieved through the rational design of nanomaterials. Nanomaterials can be produced with outstanding magnetic{,} electrical{,} optical{,} mechanical{,} and catalytic properties that are substantially different from their bulk counterparts. The nanomaterial properties can be tuned as desired via precisely controlling the size{,} shape{,} synthesis conditions{,} and appropriate functionalization. This review discusses a brief history of nanomaterials and their use throughout history to trigger advances in nanotechnology development. In particular{,} we describe and define various terms relating to nanomaterials. Various nanomaterial synthesis methods{,} including top-down and bottom-up approaches{,} are discussed. The unique features of nanomaterials are highlighted throughout the review. This review describes advances in nanomaterials{,} specifically fullerenes{,} carbon nanotubes{,} graphene{,} carbon quantum dots{,} nanodiamonds{,} carbon nanohorns{,} nanoporous materials{,} core–shell nanoparticles{,} silicene{,} antimonene{,} MXenes{,} 2D MOF nanosheets{,} boron nitride nanosheets{,} layered double hydroxides{,} and metal-based nanomaterials. Finally{,} we conclude by discussing challenges and future perspectives relating to nanomaterials."}


@article{Mechanicalmilling,
  title={Mechanical Milling: a Top Down Approach for the Synthesis of Nanomaterials and Nanocomposites},
  author={Thakur Prasad Yadav and Ram Manohar Yadav and Dinesh Pratap Singh},
  journal={Nanoscience and Nanotechnology},
  year={2012},
  volume={2},
  pages={22-48}
}





@article{Electrospinning,
author = {Xue, Jiajia and Wu, Tong and Dai, Yunqian and Xia, Younan},
title = {Electrospinning and Electrospun Nanofibers: Methods, Materials, and Applications},
journal = {Chemical Reviews},
volume = {119},
number = {8},
pages = {5298-5415},
year = {2019},
doi = {10.1021/acs.chemrev.8b00593},

\optURL = { 
        https://doi.org/10.1021/acs.chemrev.8b00593
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.chemrev.8b00593   
}
}








@article{Grammatikopoulos2016,
author = {Panagiotis Grammatikopoulos and Stephan Steinhauer and Jerome Vernieres and Vidyadhar Singh and Mukhles Sowwan},
title = {Nanoparticle design by gas-phase synthesis},
journal = {Advances in Physics: X},
volume = {1},
number = {1},
pages = {81-100},
year  = {2016},
publisher = {Taylor & Francis},
doi = {10.1080/23746149.2016.1142829},
\optURL = {       https://doi.org/10.1080/23746149.2016.1142829},
\opteprint = {         https://doi.org/10.1080/23746149.2016.1142829}
}





@article{Zhao2015,
  title = {Crystallization of silicon nanoclusters with inert gas temperature control},
  author = {Zhao, Junlei and Singh, Vidyadhar and Grammatikopoulos, Panagiotis and Cassidy, Cathal and Aranishi, Kengo and Sowwan, Mukhles and Nordlund, Kai and Djurabekova, Flyura},
  journal = {Phys. Rev. B},
  volume = {91},
  issue = {3},
  pages = {035419},
  numpages = {12},
  year = {2015},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.91.035419},
  \optURL = {https://link.aps.org/doi/10.1103/PhysRevB.91.035419}
}




@article{Ganeva2012,
author = {Ganeva, Marina and Peter, T. and Bornholdt, S. and Kersten, Holger and Strunskus, Thomas and Zaporojtchenko, V. and Faupel, Franz and Hippler, Rainer},
year = {2012},
month = {11},
pages = {881-889},
title = {Mass Spectrometric Investigations of Nano-Size Cluster Ions Produced by High Pressure Magnetron Sputtering},
volume = {52},
journal = {Contributions to Plasma Physics},
doi = {10.1002/ctpp.201200046}
}

@article{Wegner2006,
doi = {10.1088/0022-3727/39/22/R02},
\optURL = {https://dx.doi.org/10.1088/0022-3727/39/22/R02},
year = {2006},
month = {nov},
publisher = {},
volume = {39},
number = {22},
pages = {R439},
author = {K Wegner and P Piseri and H Vahedi Tafreshi and P Milani},
title = {Cluster beam deposition: a tool for nanoscale science and technology},
journal = {Journal of Physics D: Applied Physics},
}


@article{Xu2008,
author = {Xu, Y.-H. and Wang, J.-P.},
title = {Direct Gas-Phase Synthesis of Heterostructured Nanoparticles through Phase Separation and Surface Segregation},
journal = {Advanced Materials},
volume = {20},
number = {5},
pages = {994-999},
keywords = {Alloys, Core/shell materials, Heterostructures, Nanoparticles, metal, Synthesis, vapor–solid},
doi = {https://doi.org/10.1002/adma.200602895},
year = {2008}
}

@article{Cassidy2013,
title = "Inoculation of silicon nanoparticles with silver atoms",
author = "Cathal Cassidy and Vidyadhar Singh and Panagiotis Grammatikopoulos and Flyura Djurabekova and Kai Nordlund and Mukhles Sowwan",
year = "2013",
doi = "10.1038/srep03083",
volume = "3",
journal = "Scientific Reports",
issn = "2045-2322",
publisher = "Nature Publishing Group",
}




@article{DeBellis2022,
author = {De Bellis, Jacopo and Petersen, Hilke and Ternieden, Jan and Pfänder, Norbert and Weidenthaler, Claudia and Schüth, Ferdi},
title = {Direct Dry Synthesis of Supported Bimetallic Catalysts: A Study on Comminution and Alloying of Metal Nanoparticles},
journal = {Angewandte Chemie International Edition},
volume = {61},
number = {40},
pages = {e202208016},
keywords = {Ball Milling, Bimetallic Nanoalloys, Metal Nanoparticles, Solvent-Free Synthesis, Supported Catalysts},
doi = {https://doi.org/10.1002/anie.202208016},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202208016},
\opteprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.202208016},
abstract = {Abstract Ball milling is growing increasingly important as an alternative synthetic tool to prepare catalytic materials. It was recently observed that supported metal catalysts could be directly obtained upon ball milling from the coarse powders of metal and oxide support. Moreover, when two compatible metal sources are simultaneously subjected to the mechanochemical treatment, bimetallic nanoparticles are obtained. A systematic investigation was extended to different metals and supports to understand better the mechanisms involved in the comminution and alloying of metal nanoparticles. Based on this, a model describing the role of metal-support interactions in the synthesis was developed. The findings will be helpful for the future rational design of supported metal catalysts via dry ball milling.},
year = {2022}
}







% NEW


@incollection{CONNOR2018,
title = {Chapter Seven - Gold Nanoparticles for the Delivery of Cancer Therapeutics},
editor = {Ann-Marie Broome},
series = {Advances in Cancer Research},
publisher = {Academic Press},
volume = {139},
pages = {163-184},
year = {2018},
booktitle = {Cancer Nanotechnology},
issn = {0065-230X},
doi = {https://doi.org/10.1016/bs.acr.2018.05.001},
\optURL = {https://www.sciencedirect.com/science/article/pii/S0065230X18300435},
author = {Dean M. Connor and Ann-Marie Broome},
keywords = {Gold nanoparticle, Chemotherapeutic, Targeting, Drug delivery},
abstract = {Gold nanoparticles (Au NPs) are very attractive and versatile nanoparticles since they have a remarkable capacity to absorb and scatter light, convert optical energy into heat via nonradiative electron relaxation dynamics, and surface chemistries that can be capitalized upon so that the nanoparticles act as drug carriers. Au NPs have excellent stability and biocompatibility, tailorable shapes and sizes, an easily functionalized surface, high drug-loading capacity, and low toxicity. The properties of Au NPs can be leveraged to develop more precisely targeted and effective cancer therapeutics. Au NPs have been used to target delivery of chemotherapeutic agents, complement radiation and thermal therapy, and enhance contrast for in vivo imaging of the tumor in a variety of cancer types and diseased organs.}
}


@article{Dykman2011,
author = {Dykman, Lev and Khlebtsov, Nikolai},
year = {2011},
month = {03},
pages = {34-55},
title = {Gold Nanoparticles in Biology and Medicine: Recent Advances and Prospects},
volume = {3},
journal = {Acta naturae},
doi = {10.32607/20758251-2011-3-2-34-56}
}

@article{Neyts2015,
author = {Neyts, Erik C. and Ostrikov, Kostya (Ken) and Sunkara, Mahendra K. and Bogaerts, Annemie},
title = {Plasma Catalysis: Synergistic Effects at the Nanoscale},
journal = {Chemical Reviews},
volume = {115},
number = {24},
pages = {13408-13446},
year = {2015},
doi = {10.1021/acs.chemrev.5b00362},
    note ={PMID: 26619209},

\optURL = { 
        https://doi.org/10.1021/acs.chemrev.5b00362
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.chemrev.5b00362
    
}

}


@Article{Wang2021,
author ="Wang, Nan and Zhao, Wei and Zhang, Miaolei and Cao, Pengfei and Sun, Shengjun and Ma, Houyi and Lin, Meng",
title  ="Bismuth-induced synthesis of Au–X (X = Pt{,} Pd) nanoalloys for electrocatalytic reactions",
journal  ="Chem. Commun.",
year  ="2021",
volume  ="57",
issue  ="3",
pages  ="391-394",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D0CC06745H",
\optURL  ="http://dx.doi.org/10.1039/D0CC06745H",
abstract  ="Bismuth was introduced as an intermediate to produce Au–X (X = Pt and Pd) bimetallic nanoalloys using the galvanic replacement reaction. The results showed that the Au–X nanoalloys have good activity for electrocatalytic reactions in alkaline media. This strategy can provide an option for the formation of multimetal nanoalloys with similar electrochemical potentials and compositions."}

@article{Didier,
author = {Astruc, Didier},
title = {Introduction: Nanoparticles in Catalysis},
journal = {Chemical Reviews},
volume = {120},
number = {2},
pages = {461-463},
year = {2020},
doi = {10.1021/acs.chemrev.8b00696},
    note ={PMID: 31964144},

URL = { 
    
        https://doi.org/10.1021/acs.chemrev.8b00696
    
    

},
eprint = { 
    
        https://doi.org/10.1021/acs.chemrev.8b00696
    
    

}

}
@article{Sluiter,
  title = {Ab initio calculation of the phase stability in Au-Pd and Ag-Pt alloys},
  author = {Sluiter, Marcel H. F. and Colinet, C. and Pasturel, Alain},
  journal = {Phys. Rev. B},
  volume = {73},
  issue = {17},
  pages = {174204},
  numpages = {17},
  year = {2006},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.73.174204},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.73.174204}
}

@article{MOLINA2018,
title = {Ab initio studies of ethanol dehydrogenation at binary AuPd nanocatalysts},
journal = {Molecular Catalysis},
volume = {449},
pages = {8-13},
year = {2018},
issn = {2468-8231},
doi = {https://doi.org/10.1016/j.mcat.2018.01.023},
\optURL = {https://www.sciencedirect.com/science/article/pii/S2468823118300300},
author = {L.M. Molina and A. Benito and J.A. Alonso},
keywords = {DFT calculations, Ethanol oxidation, Au–Pd, Bimetallic catalyst, Reaction intermediates}
}


@article{Tofighi2019,
author = {Tofighi, Ghazal and Degler, David and Junker, Benjamin and Müller, Sabrina and Lichtenberg, Henning and Wang, Wu and Weimar, Udo and Barsan, Nicolae and Grunwaldt, Jan-Dierk},
year = {2019},
month = {03},
pages = {},
title = {Microfluidically Synthesized Au, Pd and AuPd Nanoparticles Supported on SnO2 for Gas Sensing Applications},
volume = {292},
journal = {Sensors and Actuators B: Chemical},
doi = {10.1016/j.snb.2019.02.107}
}


@article{Zhu2019,
author = {Zhu, Xiaojuan and Guo, Qishui and Sun, Yafei and Chen, Shangjun and Wang, Jian-Qiang and Wu, Mengmeng and Fu, Wenzhao and Tang, Yanqiang and Duan, Xuezhi and Chen, De and Wan, Ying},
year = {2019},
month = {03},
pages = {1428},
title = {Optimising surface d charge of AuPd nanoalloy catalysts for enhanced catalytic activity},
volume = {10},
journal = {Nature Communications},
doi = {10.1038/s41467-019-09421-5}
}


% ALTRI


@Article{Gong2020,
author ="Gong, Xiaoxiao and Lewis, Richard J. and Zhou, Song and Morgan, David J. and Davies, Thomas E. and Liu, Xi and Kiely, Christopher J. and Zong, Baoning and Hutchings, Graham J.",
title  ="Enhanced catalyst selectivity in the direct synthesis of H2O2 through Pt incorporation into TiO2 supported AuPd catalysts",
journal  ="Catal. Sci. Technol.",
year  ="2020",
volume  ="10",
issue  ="14",
pages  ="4635-4644",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D0CY01079K",
\optURL  ="http://dx.doi.org/10.1039/D0CY01079K",
}

@Article{Zhang2022,
author ="Zhang, Meijia and Xu, Haoxiang and Luo, Yibin and Zhu, Jiqin and Cheng, Daojian",
title  ="Enhancing the catalytic performance of PdAu catalysts by W-induced strong interaction for the direct synthesis of H2O2",
journal  ="Catal. Sci. Technol.",
year  ="2022",
volume  ="12",
issue  ="17",
pages  ="5290-5301",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2CY00112H",
\optURL  ="http://dx.doi.org/10.1039/D2CY00112H",
}

@Article{Barnes2022,
author ="Barnes, Alexandra and Lewis, Richard J. and Morgan, David J. and Davies, Thomas E. and Hutchings, Graham J.",
title  ="Enhancing catalytic performance of AuPd catalysts towards the direct synthesis of H2O2 through incorporation of base metals",
journal  ="Catal. Sci. Technol.",
year  ="2022",
volume  ="12",
issue  ="6",
pages  ="1986-1995",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D1CY01962G",
}




@article{Richards2022,
author = {Richards, Thomas and Lewis, Richard and Morgan, David and Hutchings, Graham},
year = {2022},
month = {02},
pages = {},
title = {The Direct Synthesis of Hydrogen Peroxide Over Supported Pd-Based Catalysts: An Investigation into the Role of the Support and Secondary Metal Modifiers},
volume = {153},
journal = {Catalysis Letters},
doi = {10.1007/s10562-022-03967-8}
}

%on the general importance of nanoalloys 
@article{Zhang2021, 
author = {Zhang, Hanlei and Pan, Jing and Zhou, Qitao and Xia, Fan},
title = {Nanometal Thermocatalysts: Transformations, Deactivation, and Mitigation},
journal = {Small},
volume = {17},
number = {7},
pages = {2005771},
keywords = {catalysis, deactivation, nanometal, transformation},
doi = {https://doi.org/10.1002/smll.202005771},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/smll.202005771},
\opteprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/smll.202005771},
year = {2021}
}


@Article{Grammatikopoulos2023, 
author ="Grammatikopoulos, Panagiotis and Bouloumis, Theodoros and Steinhauer, Stephan",
title  ="Gas-phase synthesis of nanoparticles: current application challenges and instrumentation development responses",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2023",
volume  ="25",
issue  ="2",
pages  ="897-912",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2CP04068A",
\optURL  ="http://dx.doi.org/10.1039/D2CP04068A",
}

@Article{Nelli2023,
author ="Nelli, Diana and Mottet, Christine and Ferrando, Riccardo",
title  ="Interplay between interdiffusion and shape transformations in nanoalloys evolving from core–shell to intermixed structures",
journal  ="Faraday Discuss.",
year  ="2023",
pages  ="-",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2FD00113F",
\optURL  ="http://dx.doi.org/10.1039/D2FD00113F",
}



@article{Nikitin2021, 
author = {Nikitin, Daniil and Hanuš, Jan and Pleskunov, Pavel and Krtouš, Zdeněk and Ali-Ogly, Suren and Tafiichuk, Renata and Biliak, Kateryna and Protsak, Mariia and Valter, Jan and Vyskočil, Jiři and Choukourov, Andrei and Biederman, Hynek},
title = {Novel gas aggregation cluster source based on post magnetron},
journal = {Plasma Processes and Polymers},
volume = {18},
number = {9},
pages = {2100068},
keywords = {gas aggregation cluster source, nanoparticles, post cylindrical magnetron},
doi = {https://doi.org/10.1002/ppap.202100068},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/ppap.202100068},
year = {2021}
}




@Article{Nelli2021Catalysts,
AUTHOR = {Nelli, Diana and Roncaglia, Cesare and Ahearn, Samuel and Di Vece, Marcel and Ferrando, Riccardo and Minnai, Chloé},
TITLE = {Octahedral Growth of PtPd Nanocrystals},
JOURNAL = {Catalysts},
VOLUME = {11},
YEAR = {2021},
NUMBER = {6},
ARTICLE-NUMBER = {718},
\optURL = {https://www.mdpi.com/2073-4344/11/6/718},
ISSN = {2073-4344},
DOI = {10.3390/catal11060718}
}




@Article{Hussein2016,
author ="Hussein, Heider A. and Davis, Jack B. A. and Johnston, Roy L.",
title  ="DFT global optimisation of gas-phase and MgO-supported sub-nanometre AuPd clusters",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2016",
volume  ="18",
issue  ="37",
pages  ="26133-26143",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C6CP03958H",
\optURL  ="http://dx.doi.org/10.1039/C6CP03958H",
}

@article{Danielis2021,  
author = {Danielis, Nicola and Vega, Lorena and Fronzoni, Giovanna and Stener, Mauro and Bruix, Albert and Neyman, Konstantin M.},
title = {AgPd, AuPd, and AuPt Nanoalloys with Ag- or Au-Rich Compositions: Modeling Chemical Ordering and Optical Properties},
journal = {The Journal of Physical Chemistry C},
volume = {125},
number = {31},
pages = {17372-17384},
year = {2021},
doi = {10.1021/acs.jpcc.1c04222},

\optURL = { 
        https://doi.org/10.1021/acs.jpcc.1c04222
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.jpcc.1c04222
    
}
}




@article{Taran2021, 
author = {Songül Taran and Haydar Arslan},
title = {Structural and dynamical properties of Au-Pd bimetallic nanoalloys supported on MgO(001)},
journal = {Molecular Physics},
volume = {119},
number = {8},
pages = {e1881180},
year  = {2021},
publisher = {Taylor & Francis},
doi = {10.1080/00268976.2021.1881180},

\optURL = { 
        https://doi.org/10.1080/00268976.2021.1881180
},
\opteprint = { 
        https://doi.org/10.1080/00268976.2021.1881180
}

}



@article{Nelli2021JPC, 
author = {Nelli, Diana and Roncaglia, Cesare and Ferrando, Riccardo and Minnai, Chloé},
title = {Shape Changes in AuPd Alloy Nanoparticles Controlled by Anisotropic Surface Stress Relaxation},
journal = {The Journal of Physical Chemistry Letters},
volume = {12},
number = {19},
pages = {4609-4615},
year = {2021},
doi = {10.1021/acs.jpclett.1c00787},
    note ={PMID: 33971714},

\optURL = { 
        https://doi.org/10.1021/acs.jpclett.1c00787
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.jpclett.1c00787
    
}

}



@article{Lee2021, 
author = {Lee, Hong Woo and Jung, Euiyoung and Han, Geun-Ho and Kim, Min-Cheol and Kim, Donghun and Lee, Kwan-Young and Han, Sang Soo and Yu, Taekyung},
title = {Three-in-One Strategy to Improve Both Catalytic Activity and Selectivity: Nonconcentric Pd–Au Nanoparticles},
journal = {The Journal of Physical Chemistry Letters},
volume = {12},
number = {45},
pages = {11098-11105},
year = {2021},
doi = {10.1021/acs.jpclett.1c03256},
    note ={PMID: 34752106},

\optURL = { 
        https://doi.org/10.1021/acs.jpclett.1c03256
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.jpclett.1c03256
    
}

}



% FINE NEW


@article{Mariscal2005,
author = {Mariscal, Marcelo and Dassie, Sergio and Leiva, Ezequiel},
year = {2005},
month = {12},
pages = {184505},
title = {Collision as a way of forming bimetallic nanoclusters of various structures and chemical compositions},
volume = {123},
journal = {The Journal of chemical physics},
doi = {10.1063/1.2104487}
}

Reviewed by 
@article{Samsonov2020,
author = {Samsonov, V. and Talyzin, I. and Vasilyev, Sergey and Alymov, Mikhail},
year = {2020},
month = {09},
pages = {573-583},
title = {On the Mechanisms of Coalescence of Nanodroplets and Sintering of Solid Particles},
volume = {82},
journal = {Colloid Journal},
doi = {10.1134/S1061933X20050154}
}

@article{Grammatikopoulos2019,
author = {Grammatikopoulos, Panagiotis and Sowwan, Mukhles and Kioseoglou, Joseph},
title = {Computational Modeling of Nanoparticle Coalescence},
journal = {Advanced Theory and Simulations},
volume = {2},
number = {6},
pages = {1900013},
keywords = {atomistic simulation, coalescence, molecular dynamics, nanoparticles, sintering},
doi = {https://doi.org/10.1002/adts.201900013},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adts.201900013},
\opteprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/adts.201900013},
year = {2019}
}




@Article{Nelli2021Nanoscale, 
author ="Nelli, Diana and Cerbelaud, Manuella and Ferrando, Riccardo and Minnai, Chloé",
title  ="Tuning the coalescence degree in the growth of Pt–Pd nanoalloys",
journal  ="Nanoscale Adv.",
year  ="2021",
volume  ="3",
issue  ="3",
pages  ="836-846",
publisher  ="RSC",
doi  ="10.1039/D0NA00891E",
\optURL  ="http://dx.doi.org/10.1039/D0NA00891E",
abstract  ="Coalescence is a phenomenon in which two or more nanoparticles merge to form a single larger aggregate. By means of gas-phase magnetron-sputtering aggregation experiments on Pt–Pd nanoalloys{,} it is shown that the degree of coalescence can be tuned from a growth regime in which coalescence is negligible to a regime where the growth outcome is dominated by coalescence events. This transition is achieved by varying both the length of the aggregation zone and the pressure difference between the aggregation and the deposition chamber. In the coalescence-dominated regime{,} a wide variety of coalescing aggregates is produced and analyzed by TEM. The experimental results are interpreted with the aid of molecular-dynamics simulations. This allows to distinguish four different steps through which coalescence proceeds towards equilibrium. These steps{,} occurring on a hierarchy of well-separated time scales{,} consist in: (i) alignment of atomic columns; (ii) alignment of close-packed atomic planes; (iii) equilibration of shape; (iv) equilibration of chemical ordering."}




@article{ABBASPOUR2019,
title = {Nucleation, coalescence, thermal evolution, and statistical probability of formation of Au/Ir/Pd nanoalloys in gas-phase condensation process},
journal = {Journal of Molecular Liquids},
volume = {274},
pages = {434-446},
year = {2019},
issn = {0167-7322},
doi = {https://doi.org/10.1016/j.molliq.2018.10.152},
\optURL = {https://www.sciencedirect.com/science/article/pii/S0167732218329891},
author = {Mohsen Abbaspour and Zahra Valizadeh and Majid Namayandeh Jorabchi},
keywords = {Nucleation, Coalescence, Thermal evolution, Au/Ir/Pd nanoalloy, Gas-condensation process, Molecular dynamics simulation},
abstract = {There has been little investigation of the formation and the mechanism of growth of trimetallic nanoclusters in the gas condensation technique using molecular dynamics (MD) simulation. In order to address this issue, we have simulated the formation of trimetallic Au/Ir/Pd nanoalloys in gas-phase condensation. We have analysed the effect of the Au mole fraction on the structural and thermodynamic properties of the nanoclusters formed during the condensation process using MD simulation. Our stability examinations have shown that an increase of Au concentration in the Pd-Ir nanoalloy is favourable and leads to the formation of a more stable cluster. Also, we observed that the Ir atoms prefer to lie at the nanoalloy cores, but the Au and Pd atoms lie at the nanoclusters surface. The surface energy of clusters also decreases as the Au concentration increases. Also, an increase of Au atoms in the nanoalloys can increase the cluster size. The results of the structural investigations using RDF showed that a core-shell morphology has not been formed during this condensation. Some ordered structures (including fcc-like and hcp-like structures) were formed in the nanoclusters in the condensation technique. The thermal evolution study showed that the nanoalloys become more spherical by increasing the temperature. Also, the surface Ir atoms decrease with increasing temperature whereas the number of surface Au and Pd atoms vary with the temperature. We have also derived an expression for the statistical probability of formation of a three-component nanocluster.}
}

@Article{Toulkeridou2022,
author ="Toulkeridou, Evropi and Kioseoglou, Joseph and Grammatikopoulos, Panagiotis",
title  ="On the melting point depression{,} coalescence{,} and chemical ordering of bimetallic nanoparticles: the miscible Ni–Pt system",
journal  ="Nanoscale Adv.",
year  ="2022",
volume  ="4",
issue  ="22",
pages  ="4819-4828",
publisher  ="RSC",
doi  ="10.1039/D2NA00418F",
\optURL  ="http://dx.doi.org/10.1039/D2NA00418F",
abstract  ="Among the properties that distinguish nanoparticles (NPs) from their bulk counterparts is their lower melting points. It is also common knowledge that relatively low melting points enhance the coalescence of (usually) nascent nanoclusters toward larger NPs. Finally{,} it is well established that the chemical ordering of bi- (or multi-) metallic NPs can have a profound effect on their physical and chemical properties{,} dictating their potential applications. With these three considerations in mind{,} we investigated the coalescence mechanisms for Ni and Pt NPs of various configurations using classical molecular dynamics (MD) computer simulations. Benchmarking the coalescence process{,} we identified a steeper melting point depression for Pt than for Ni{,} which indicates a reversal in the order of melting for same-size NPs of the two elements. This reversal{,} also evident in the nano-phase diagram thermodynamically constructed using the regular solution model{,} may be useful for utilising NP coalescence as a means to design and engineer non-equilibrium NPs via gas-phase synthesis. Indeed{,} our MD simulations revealed different coalescence mechanisms at play depending on the conditions{,} leading to segregated chemical orderings such as quasi-Janus core-satellite{,} or core–(partial) shell NPs{,} despite the expected theoretical tendency for elemental mixing."}


@article{Nobel,
author = {Ertl, Gerhard},
title = {Reactions at Surfaces: From Atoms to Complexity (Nobel Lecture)},
journal = {Angewandte Chemie International Edition},
volume = {47},
number = {19},
pages = {3524-3535},
keywords = {ammonia synthesis, carbon monoxide, Nobel lecture, oscillating reactions, surface chemistry},
doi = {https://doi.org/10.1002/anie.200800480},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.200800480},
\opteprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/anie.200800480},
abstract = {The spatio–temporal formation of patterns on the surface during a chemical reaction is one phenomenon that can now be understood and modeled thanks to the Nobel Prize winning research on the course of heterogeneous catalysis. The picture shows a pattern formed by a feedback mechanism during the oxidation of CO. Reactions that have been illuminated by this work include the synthesis of ammonia and the purification of waste gases.},
year = {2008}
}




@article{Zhen,
author = {Ma, Zhen and Dai, Sheng},
title = {Design of Novel Structured Gold Nanocatalysts},
journal = {ACS Catalysis},
volume = {1},
number = {7},
pages = {805-818},
year = {2011},
doi = {10.1021/cs200100w},

\optURL = { 
        https://doi.org/10.1021/cs200100w
    
},
\opteprint = { 
        https://doi.org/10.1021/cs200100w
    
}

}






@article{Zaera,
author = {Zaera, Francisco},
title = {Designing Sites in Heterogeneous Catalysis: Are We Reaching Selectivities Competitive With Those of Homogeneous Catalysts?},
journal = {Chemical Reviews},
volume = {122},
number = {9},
pages = {8594-8757},
year = {2022},
doi = {10.1021/acs.chemrev.1c00905},
    note ={PMID: 35240777},

\optURL = { 
        https://doi.org/10.1021/acs.chemrev.1c00905
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.chemrev.1c00905
    
}

}

@article{Rongchao,
author = {Jin, Rongchao and Li, Gao and Sharma, Sachil and Li, Yingwei and Du, Xiangsha},
title = {Toward Active-Site Tailoring in Heterogeneous Catalysis by Atomically Precise Metal Nanoclusters with Crystallographic Structures},
journal = {Chemical Reviews},
volume = {121},
number = {2},
pages = {567-648},
year = {2021},
doi = {10.1021/acs.chemrev.0c00495},
    note ={PMID: 32941029},

\optURL = { 
        https://doi.org/10.1021/acs.chemrev.0c00495
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.chemrev.0c00495
    
}

}

@article{Calle-Vallejo2014-1,
author = {Calle-Vallejo, Federico and Diaz-Morales, Oscar and Kolb, Manuel and Koper, Marc},
year = {2014},
month = {12},
pages = {869-873},
title = {Why Is Bulk Thermochemistry a Good Descriptor for the Electrocatalytic Activity of Transition Metal Oxides?},
volume = {5},
journal = {ACS Catalysis},
doi = {10.1021/cs5016657}
}


@article{Calle-Vallejo2014-2,
author = {Calle-Vallejo, Federico and Sautet, Philippe and Loffreda, David},
year = {2014},
month = {09},
pages = {3120-3124},
title = {Understanding Adsorption-Induced Effects on Platinum Nanoparticles: An Energy-Decomposition Analysis},
volume = {5},
journal = {The Journal of Physical Chemistry Letters},
doi = {10.1021/jz501263e}
}



@article{Baletto2005,
  title = {Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects},
  author = {Baletto, Francesca and Ferrando, Riccardo},
  journal = {Rev. Mod. Phys.},
  volume = {77},
  issue = {1},
  pages = {371--423},
  numpages = {0},
  year = {2005},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.77.371},
  \optURL = {https://link.aps.org/doi/10.1103/RevModPhys.77.371}
}


@article{Zeng,
author = {Zeng, Hua Chun},
title = {Hierarchy Concepts in Design and Synthesis of Nanocatalysts},
journal = {ChemCatChem},
volume = {12},
number = {21},
pages = {5303-5311},
keywords = {hierarchical porous materials, heterogeneous catalysts, integrated nanocatalysts, hollow nanocatalysts, nanocatalysts},
doi = {https://doi.org/10.1002/cctc.202001003},
\optURL = {https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cctc.202001003},
\opteprint = {https://chemistry-europe.onlinelibrary.wiley.com/doi/pdf/10.1002/cctc.202001003},
abstract = {Abstract High-performance catalytic nanomaterials (nanocatalysts) are normally more complex than their phase-pure counterparts in terms of preparation processes and physicochemical properties. Therefore, more thoughtful considerations are required on various hierarchy-related issues in their design and synthesis, especially when deciding their composition, mass, activity, selectivity, reactivity, stability, surface, texture, porosity, structure, size, shape, density, and even cost for a system under development. In this Concept article, we will address some general considerations and approaches with respect to the design and synthesis of nanocatalysts. In particular, architectural conceivability, materials selection, synthetic technique and integration strategy will be discussed. Furthermore, we will use the development of integrated nanocatalysts as examples to highlight some key hierarchical issues and snapshot a few representative practices. Finally, a number of suggestions regarding future research directions are also proposed on the basis of personal perspective.},
year = {2020}
}



@article{Junjie2019,
title = {Structure regulation of noble-metal-based nanomaterials at an atomic level},
journal = {Nano Today},
volume = {26},
pages = {164-175},
year = {2019},
issn = {1748-0132},
doi = {https://doi.org/10.1016/j.nantod.2019.03.008},
\optURL = {https://www.sciencedirect.com/science/article/pii/S1748013219300027},
author = {Junjie Mao and Jun Li and Jiajing Pei and Yan Liu and Dingsheng Wang and Yadong Li},
keywords = {Atomic level, Catalytic properties, Noble metal nanomaterials, Intermetallic compounds, Well-controlled},
abstract = {Controlling the structure of noble-metal-based nanomaterials (NMNs) with precision at an atomic level has received considerable attention in recent years. However, the complexity of synthetic process poses great challenges in the delicate design and fine control of NMNs. In this review, we focus on recent progress made in the chemical synthesis of NMNs at an atomic level, which include surface engineering of NMNs, atomic layer coating of NMNs, metal doping or substitution, and intermetallic compounds. The catalytic properties of well-controlled NMNs are discussed. Finally, the major challenges and opportunities pertaining to the controllable synthesis of NMNs are presented. We believe this brief review provides up-to-date information on the fine tuning of NMNs structures, and offers some new perspectives of this rapidly developing field.}
}


@article{Gentile2016,
author = {Gentile, Antonella and Ruffino, Francesco and Grimaldi, Mariagrazia},
year = {2016},
month = {06},
pages = {110},
title = {Complex-Morphology Metal-Based Nanostructures: Fabrication, Characterization, and Applications},
volume = {6},
journal = {Nanomaterials},
doi = {10.3390/nano6060110}
}









@article{Pedrazo,
author = {Pedrazo-Tardajos, Adrián and Arslan Irmak, Ece and Kumar, Vished and Sánchez-Iglesias, Ana and Chen, Qiongyang and Wirix, Maarten and Freitag, Bert and Albrecht, Wiebke and Van Aert, Sandra and Liz-Marzán, Luis M. and Bals, Sara},
title = {Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods},
journal = {ACS Nano},
volume = {16},
number = {6},
year = {2022},
doi = {10.1021/acsnano.2c02889},
    note ={PMID: 35687880},

\optURL = { 
        https://doi.org/10.1021/acsnano.2c02889
    
},
\opteprint = { 
        https://doi.org/10.1021/acsnano.2c02889
    
}

}

@phdthesis{Brullot,
author = {Brullot, Ward},
year = {2014},
month = {05},
pages = {},
title = {Development, synthesis and characterization of multifunctional nanomaterials}
}


@phdthesis{Kevin,
author = {Kevin, Rossi},
year = {2019},
month = {10},
pages = {},
school   = {King’s College London},
title = {Multiscale modelling of metallic nanoparticles structural and catalytic
properties}
}



@article{Navarro2017,
abstract = {The stability of Au–Pd alloys with sizes close to 3 nm and icosahedral, decahedral, and truncated octahedral geometries with AucorePdshell and PdcoreAushell elemental distributions have been studied using canonical molecular dynamics simulations. The analysis of excess energy show that the PdcoreAushell ordering is more stable than the AucorePdshell for particles of this size, while the analysis of the order parameter Q 6 revealed that some of the particles with AucorePdshell ordering exhibited geometric and structural changes previous to melting of the particles. Analysis of the local density of the species revealed that these changes are due to diffusion of Pd atoms into the inner core of the particles. The geometry and structure of all of the particles with PdcoreAushell were preserved until just before the solid–liquid transition, as well as showing a lower melting temperature than the AucorePdshell particles.},
author = {Fernández-Navarro, Carlos and Mejía-Rosales, Sergio},
copyright = {Copyright © 2017 American Chemical Society},
issn = {1932-7447},
journal = {Journal of physical chemistry. C},
keywords = {Molecular dynamics ; Materials science ; Crystallography ; Nanotechnology ; Diffusion},
language = {eng},
number = {39},
pages = {21658-21664},
publisher = {American Chemical Society},
title = {Stability of Au–Pd Core–Shell Nanoparticles},
volume = {121},
year = {2017},
}


@article{Dahal,
author = {Dahal, Naween and Chikan, Viktor and Jasinski, Jacek and Leppert, Valerie},
year = {2008},
month = {10},
pages = {6389-6395},
title = {Synthesis of Water-Soluble Iron− Gold Alloy Nanoparticles},
volume = {20},
journal = {Chemistry of Materials},
doi = {10.1021/cm800389r}
}






@Article{Barcaro2014,
author ="Barcaro, Giovanni and Sementa, Luca and Fortunelli, Alessandro",
title  ="A grouping approach to homotop global optimization in alloy nanoparticles",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2014",
volume  ="16",
issue  ="44",
pages  ="24256-24265",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C4CP03745F",
\optURL  ="http://dx.doi.org/10.1039/C4CP03745F",
abstract  ="We propose an approach to accelerate the computational exploration and the prediction of the preferred chemical ordering in alloy nanoparticles. This approach{,} named Grouping Global Optimization (GGO){,} is based on grouping atoms into equivalence sets constrained to be occupied by the same elemental species{,} with a consequent significant reduction in the compositional degrees of freedom of the system. The equivalence sets are defined on the basis of point group symmetry or in general of any given order parameter{,} thus leaving the user a great freedom in the implementation to each specific system. The GGO approach can be used within both systematic and stochastic sampling algorithms as demonstrated by tests conducted on prototypical nanoalloys{,} namely on Pd–Pt and Ag–Cu binary pairs{,} as representative of high- or low-miscibility alloys{,} respectively{,} and on particles of two different sizes{,} i.e.{,} truncated octahedra composed of 586 and 4033 atoms. It is found that GGO enables an extremely quick scan of the chemical ordering in nanoalloys containing thousands of atoms and to predict low-energy chemical ordering patterns as a function of size and composition with a modest computational effort even for the larger and symmetry-broken particles. The strategy here proposed should be applicable equally well in other fields than that of nanoalloys."}


@article{Heiles2013,
author = {Heiles, Sven and Johnston, Roy L.},
title = {Global optimization of clusters using electronic structure methods},
journal = {International Journal of Quantum Chemistry},
volume = {113},
number = {18},
pages = {2091-2109},
keywords = {global optimization, first principles methods, genetic algorithms, basin, hopping, clusters and nanoparticles},
doi = {https://doi.org/10.1002/qua.24462},
\optURL = {https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.24462},
\opteprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/qua.24462},
abstract = {Over the past decade, there has been a significant growth in the development and application of methods for performing global optimization (GO) of cluster and nanoparticle structures using first-principles electronic structure methods coupled to sophisticated search algorithms. This has in part been driven by the desire to avoid the use of empirical potentials (EPs), especially in cases where no reliable potentials exist to guide the search toward reasonable regions of configuration space. This has been facilitated by improvements in the reliability of the search algorithms, increased efficiency of the electronic structure methods, and the development of faster, multiprocessor high-performance computing architectures. In this review, we give a brief overview of GO algorithms, though concentrating mainly on genetic algorithm and basin hopping techniques, first in combination with EPs. The major part of the review then deals with details of the implementation and application of these search methods to allow exploration for global minimum cluster structures directly using electronic structure methods and, in particular, density functional theory. Example applications are presented, ranging from isolated monometallic and bimetallic clusters to molecular clusters and ligated and surface supported metal clusters. Finally, some possible future developments are highlighted. © 2013 Wiley Periodicals, Inc.},
year = {2013}
}

@article{Kovács2017,
author = {Kovács, Gábor and Kozlov, Sergey M. and Neyman, Konstantin M.},
title = {Versatile Optimization of Chemical Ordering in Bimetallic Nanoparticles},
journal = {The Journal of Physical Chemistry C},
volume = {121},
number = {20},
pages = {10803-10808},
year = {2017},
doi = {10.1021/acs.jpcc.6b11923},

\optURL = { 
        https://doi.org/10.1021/acs.jpcc.6b11923
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.jpcc.6b11923
    
}

}


@incollection{FERRANDO2022,
title = {Chapter 4 - Global optimisation of gold-based nanoalloys: AuCo, AuCu, and AuRh},
editor = {David J. Wales},
series = {Frontiers of Nanoscience},
publisher = {Elsevier},
volume = {21},
pages = {71-91},
year = {2022},
booktitle = {Energy Landscapes of Nanoscale Systems},
issn = {1876-2778},
doi = {https://doi.org/10.1016/B978-0-12-824406-7.00011-7},
\optURL = {https://www.sciencedirect.com/science/article/pii/B9780128244067000117},
author = {Riccardo Ferrando},
keywords = {global optimisation, nanoalloys, gold, copper, cobalt, rhodium},
abstract = {The energy landscape of Au-rich AuCo, AuCu, and AuRh nanoalloys is explored by means of global optimisation searches using the basin-hopping method. Sizes and compositions corresponding to magic Mackay and anti-Mackay icosahedra are considered. For the majority of cases, Mackay icosahedral structures are found to be the lowest-energy ones, with two exceptions, where polyicosahedral and anti-Mackay structures are found. For some compositions, two motifs are found in close energetic competition. In these cases, finite-temperature effects are analysed within the harmonic superposition approximation. These finite-temperature calculations indicate the possibility of structural transitions in the solid state.}
}

@article{Eom2021,
author = {Eom, Namsoon and Messing, Maria E and Johansson, Jonas and Deppert, Knut},
title = {General Trends in Core–Shell Preferences for Bimetallic Nanoparticles},
journal = {ACS Nano},
volume = {15},
number = {5},
pages = {8883-8895},
year = {2021},
doi = {10.1021/acsnano.1c01500},
    note ={PMID: 33890464},

\optURL = { 
        https://doi.org/10.1021/acsnano.1c01500
    
},
\opteprint = { 
        https://doi.org/10.1021/acsnano.1c01500
    
}

}

@Article{Hajinazar2019,
author ="Hajinazar, Samad and Sandoval, Ernesto D. and Cullo, Aiden J. and Kolmogorov, Aleksey N.",
title  ="Multitribe evolutionary search for stable Cu–Pd–Ag nanoparticles using neural network models",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2019",
volume  ="21",
issue  ="17",
pages  ="8729-8742",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C9CP00837C",
\optURL  ="http://dx.doi.org/10.1039/C9CP00837C",
abstract  ="We present an approach based on two bio-inspired algorithms to accelerate the identification of nanoparticle ground states. We show that a symbiotic co-evolution of nanoclusters across a range of sizes improves the search efficiency considerably{,} while a neural network constructed with a recently introduced stratified training scheme delivers an accurate description of interactions in multielement systems. The method{'}s performance has been examined in extensive searches for stable elemental (30–80 atoms){,} binary (50{,} 55{,} and 80 atoms){,} and ternary (50{,} 55{,} and 80 atoms) Cu–Pd–Ag clusters. The best candidate structures identified with the neural network model have consistently lower energy at the density functional theory level compared with those found with traditional interatomic potentials."}



@article{Mekki2021,
issn = {2057-3960},
journal = {npj computational materials},
keywords = {Absorbance ; Artificial neural networks ; Bayesian analysis ; Chemical composition ; Gaussian process ; Learning algorithms ; Machine learning ; Materials science ; Microfluidics ; Nanomaterials ; Nanoparticles ; Nanotechnology ; Neural networks ; Optical properties ; Optimization ; Reaction synthesis ; Silver},
language = {eng},
abstract = {Abstract
In materials science, the discovery of recipes that yield nanomaterials with defined optical properties is costly and time-consuming. In this study, we present a two-step framework for a machine learning-driven high-throughput microfluidic platform to rapidly produce silver nanoparticles with the desired absorbance spectrum. Combining a Gaussian process-based Bayesian optimization (BO) with a deep neural network (DNN), the algorithmic framework is able to converge towards the target spectrum after sampling 120 conditions. Once the dataset is large enough to train the DNN with sufficient accuracy in the region of the target spectrum, the DNN is used to predict the colour palette accessible with the reaction synthesis. While remaining interpretable by humans, the proposed framework efficiently optimizes the nanomaterial synthesis and can extract fundamental knowledge of the relationship between chemical composition and optical properties, such as the role of each reactant on the shape and amplitude of the absorbance spectrum.},
author = {Mekki-Berrada, Flore and Ren, Zekun and Huang, Tan and Wong, Wai Kuan and Zheng, Fang and Xie, Jiaxun and Tian, Isaac Parker Siyu and Jayavelu, Senthilnath and Mahfoud, Zackaria and Bash, Daniil and Hippalgaonkar, Kedar and Khan, Saif and Buonassisi, Tonio and Li, Qianxiao and Wang, Xiaonan},
number = {1},
address = {London},
pages = {1-10},
publisher = {Nature Publishing Group},
title = {Two-step machine learning enables optimized nanoparticle synthesis},
volume = {7},
year = {2021},
}


@article{Pedrazo2022,
author = {Pedrazo-Tardajos, Adrián and Arslan Irmak, Ece and Kumar, Vished and Sánchez-Iglesias, Ana and Chen, Qiongyang and Wirix, Maarten and Freitag, Bert and Albrecht, Wiebke and Van Aert, Sandra and Liz-Marzán, Luis M. and Bals, Sara},
title = {Thermal Activation of Gold Atom Diffusion in Au@Pt Nanorods},
journal = {ACS Nano},
volume = {16},
number = {6},
pages = {9608-9619},
year = {2022},
doi = {10.1021/acsnano.2c02889},
    note ={PMID: 35687880},

\optURL = { 
        https://doi.org/10.1021/acsnano.2c02889
    
},
\opteprint = { 
        https://doi.org/10.1021/acsnano.2c02889
    
}

}

@article{Prabhu2022,
title = {Data-driven methods to predict the stability metrics of catalytic nanoparticles},
journal = {Current Opinion in Chemical Engineering},
volume = {36},
pages = {100797},
year = {2022},
issn = {2211-3398},
doi = {https://doi.org/10.1016/j.coche.2022.100797},
\optURL = {https://www.sciencedirect.com/science/article/pii/S2211339822000077},
author = {Asmee M Prabhu and Tej S Choksi},
abstract = {A prevailing challenge in computational catalyst design is to discover nanostructures which are thermodynamically stable and synthesizable in practice. Important metrics for the stability of nanostructures include the chemical potential of supported nanoparticles, cohesive energies of nanoparticles, surface and adhesion energies of crystal planes that bound the nanoparticle, and segregation energies in bimetallic nanoparticles. Ab initio methods can calculate these metrics but are computationally intensive due to the large configurational space that these nanostructures span. Moreover, sub-nanometer nanoparticles are structurally flexibile under reaction conditions. Hence, physics-based and machine-learning-derived data-driven approaches are becoming prevalent to determine the stability of nanostructures. In this review we discuss the recent advances in data-driven methods to predict stability metrics of nanoparticles.}
}



@article{Ghosh2022,
author = {Ghosh, Aishwaryo and Datta, Soumendu and Saha-Dasgupta, Tanusri},
title = {Understanding the Trend in Core–Shell Preferences for Bimetallic Nanoclusters: A Machine Learning Approach},
journal = {The Journal of Physical Chemistry C},
volume = {126},
number = {15},
pages = {6847-6853},
year = {2022},
doi = {10.1021/acs.jpcc.2c01096},

\optURL = { 
        https://doi.org/10.1021/acs.jpcc.2c01096
    
},
\opteprint = { 
        https://doi.org/10.1021/acs.jpcc.2c01096
    
}

}



@ARTICLE{Wang2022,
  
AUTHOR={Wang, Zelin and Ke, Xiaoxing and Sui, Manling},   
	 
TITLE={Recent Progress on Revealing 3D Structure of Electrocatalysts Using Advanced 3D Electron Tomography: A Mini Review},      
	
JOURNAL={Frontiers in Chemistry},      
	
VOLUME={10},           
	
YEAR={2022},      
	  
\optURL={https://www.frontiersin.org/articles/10.3389/fchem.2022.872117},       
	
DOI={10.3389/fchem.2022.872117},      
	
ISSN={2296-2646},   
   
ABSTRACT={Electrocatalysis plays a key role in clean energy innovation. In order to design more efficient, durable and selective electrocatalysts, a thorough understanding of the unique link between 3D structures and properties is essential yet challenging. Advanced 3D electron tomography offers an effective approach to reveal 3D structures by transmission electron microscopy. This mini-review summarizes recent progress on revealing 3D structures of electrocatalysts using 3D electron tomography. 3D electron tomography at nanoscale and atomic scale are discussed, respectively, where morphology, composition, porous structure, surface crystallography and atomic distribution can be revealed and correlated to the performance of electrocatalysts. (Quasi) in-situ 3D electron tomography is further discussed with particular focus on its impact on electrocatalysts’ durability investigation and post-treatment. Finally, perspectives on future developments of 3D electron tomography for eletrocatalysis is discussed.}
}


@Article{Skorikov2021,
author ="Skorikov, Alexander and Heyvaert, Wouter and Albecht, Wiebke and Pelt, Daniël M. and Bals, Sara",
title  ="Deep learning-based denoising for improved dose efficiency in EDX tomography of nanoparticles",
journal  ="Nanoscale",
year  ="2021",
volume  ="13",
issue  ="28",
pages  ="12242-12249",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D1NR03232A",
\optURL  ="http://dx.doi.org/10.1039/D1NR03232A",
abstract  ="The combination of energy-dispersive X-ray spectroscopy (EDX) and electron tomography is a powerful approach to retrieve the 3D elemental distribution in nanomaterials{,} providing an unprecedented level of information for complex{,} multi-component systems{,} such as semiconductor devices{,} as well as catalytic and plasmonic nanoparticles. Unfortunately{,} the applicability of EDX tomography is severely limited because of extremely long acquisition times and high electron irradiation doses required to obtain 3D EDX reconstructions with an adequate signal-to-noise ratio. One possibility to address this limitation is intelligent denoising of experimental data using prior expectations about the objects of interest. Herein{,} this approach is followed using the deep learning methodology{,} which currently demonstrates state-of-the-art performance for an increasing number of data processing problems. Design choices for the denoising approach and training data are discussed with a focus on nanoparticle-like objects and extremely noisy signals typical for EDX experiments. Quantitative analysis of the proposed method demonstrates its significantly enhanced performance in comparison to classical denoising approaches. This allows for improving the tradeoff between the reconstruction quality{,} acquisition time and radiation dose for EDX tomography. The proposed method is therefore especially beneficial for the 3D EDX investigation of electron beam-sensitive materials and studies of nanoparticle transformations."}


@Article{Botifoll2022,
author ="Botifoll, Marc and Pinto-Huguet, Ivan and Arbiol, Jordi",
title  ="Machine learning in electron microscopy for advanced nanocharacterization: current developments{,} available tools and future outlook",
journal  ="Nanoscale Horiz.",
year  ="2022",
volume  ="7",
issue  ="12",
pages  ="1427-1477",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D2NH00377E",
\optURL  ="http://dx.doi.org/10.1039/D2NH00377E",
abstract  ="In the last few years{,} electron microscopy has experienced a new methodological paradigm aimed to fix the bottlenecks and overcome the challenges of its analytical workflow. Machine learning and artificial intelligence are answering this call providing powerful resources towards automation{,} exploration{,} and development. In this review{,} we evaluate the state-of-the-art of machine learning applied to electron microscopy (and obliquely{,} to materials and nano-sciences). We start from the traditional imaging techniques to reach the newest higher-dimensionality ones{,} also covering the recent advances in spectroscopy and tomography. Additionally{,} the present review provides a practical guide for microscopists{,} and in general for material scientists{,} but not necessarily advanced machine learning practitioners{,} to straightforwardly apply the offered set of tools to their own research. To conclude{,} we explore the state-of-the-art of other disciplines with a broader experience in applying artificial intelligence methods to their research (e.g.{,} high-energy physics{,} astronomy{,} Earth sciences{,} and even robotics{,} videogames{,} or marketing and finances){,} in order to narrow down the incoming future of electron microscopy{,} its challenges and outlook."}

@Article{Gazzarrini2021,
author ="Gazzarrini, Elena and Rossi, Kevin and Baletto, Francesca",
title  ="Born to be different: the formation process of Cu nanoparticles tunes the size trend of the activity for CO2 to CH4 conversion",
journal  ="Nanoscale",
year  ="2021",
volume  ="13",
issue  ="11",
pages  ="5857-5867",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D0NR07889A",
\optURL  ="http://dx.doi.org/10.1039/D0NR07889A",
abstract  ="We investigate the impact of the formation process of Cu nanoparticles on the distribution of adsorption sites and hence on their activity. Using molecular dynamics{,} we model formation pathways characteristic of physical synthesis routes as the annealing of a liquid droplet{,} the growth proceeding via the addition of single atoms{,} and the coalescence of individual nanoparticles. Each formation process leads to different and characteristic size-dependent distributions of their adsorption sites{,} catalogued and monitored on-the-fly by means of a suitable geometrical descriptor. Annealed or coalesced nanoparticles present a rather homogeneous distribution in the kind and relative abundance of non-equivalent adsorption sites. Atom-by-atom grown nanoparticles{,} instead{,} exhibit a more marked occurrence of adsorption sites corresponding to adatoms and small islands on (111) and (100) facets. Regardless of the formation process{,} highly coordinated sites are more likely in larger nanoparticles{,} while the abundance of low-coordination sites depends on the formation process and on the nanoparticle size. Furthermore{,} we show how each characteristic distribution of adsorption sites reflects in different size trends for the Cu-nanoparticle activity{,} taking as an example the electro-reduction of CO2 into CH4. To this end{,} we employ a multi-scale method and observe that the faceted but highly defected structures obtained during the atom-by-atom growth become more and more active with increasing size{,} with a mild dependence on the original seed. In contrast{,} the activity of Cu-nanoparticles obtained by annealing decreases with their size{,} while coalesced nanoparticles’ activity shows a non-monotonic behaviour."}



@article{Martin1995,
issn = {0031-9007},
journal = {Physical review letters},
language = {eng},
author = {Martin, OJ and Girard, C and Dereux, A},
number = {4},
address = {United States},
pages = {526-529},
title = {Generalized Field Propagator for Electromagnetic Scattering and Light Confinement},
volume = {74},
year = {1995},
}

@Article{Delgado2021,
author ="Delgado-Callico, Laia and Rossi, Kevin and Pinto-Miles, Raphael and Salzbrenner, Pascal and Baletto, Francesca",
title  ="A universal signature in the melting of metallic nanoparticles",
journal  ="Nanoscale",
year  ="2021",
volume  ="13",
issue  ="2",
pages  ="1172-1180",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D0NR06850K",
\optURL  ="http://dx.doi.org/10.1039/D0NR06850K",
abstract  ="Predicting when phase changes occur in nanoparticles is fundamental for designing the next generation of devices suitable for catalysis{,} biomedicine{,} optics{,} chemical sensing and electronic circuits. The estimate of the temperature at which metallic nanoparticles become liquid is{,} however{,} a challenge and a standard definition is still missing. We discover a universal feature in the distribution of the atomic-pair distances that distinguishes the melting transition of monometallic nanoparticles. We analyse the solid–liquid change of several late-transition metals nanoparticles{,} i.e. Ni{,} Cu{,} Pd{,} Ag{,} Au and Pt{,} through classical molecular dynamics. We consider various initial shapes from 146 to 976 atoms{,} corresponding to the 1.5–4.1 nm size range{,} placing the nanoparticles in either a vacuum or embedded in a homogeneous environment{,} simulated by an implicit force-field. Regardless of the material{,} its initial shape{,} size and environment{,} the second peak in the pair-distance distribution function{,} expected at the bulk lattice distance{,} disappears when the nanoparticle melts. As the pair-distance distribution is a measurable quantity{,} the proposed criterion holds for both numerical and experimental investigations. For a more straightforward calculus of the melting temperature{,} we demonstrate that the cross-entropy between a reference solid pair-distance distribution function and the one of nanoparticles at increasing temperatures present a quasi-first order transition at the phase-change temperature."}



@article{Perez1999,
author = {Perez, A and Mélinon, Patrice and Dupuis, Véronique and Jensen, P and Prevel, Brigitte and Tuaillon, J and Bardotti, Laurent and Martet, C and Treilleux, M and Broyer, Michel and Pellarin, Michel and Vaille, J and Palpant, Bruno and Lermé, Jean},
year = {1999},
month = {01},
pages = {709},
title = {Cluster assembled materials: A novel class of nanostructured solids with original structures and properties},
volume = {30},
journal = {Journal of Physics D: Applied Physics},
doi = {10.1088/0022-3727/30/5/003}
}



@incollection{JENA20101,
title = {Chapter 1 - Introduction to Atomic Clusters},
editor = {Purusottam Jena and A. Welford Castleman},
series = {Science and Technology of Atomic, Molecular, Condensed Matter & Biological Systems},
publisher = {Elsevier},
volume = {1},
pages = {1-36},
year = {2010},
booktitle = {Nanoclusters},
issn = {1875-4023},
doi = {https://doi.org/10.1016/B978-0-444-53440-8.00001-X},
url = {https://www.sciencedirect.com/science/article/pii/B978044453440800001X},
author = {P. Jena and A.W. Castleman},
keywords = {Atomic clusters, magic numbers, electronic structure, magnetic properties, reactivity, melting properties, compound clusters, stability},
abstract = {This chapter provides a brief overview of the field of nanoclusters and the manner in which it has evolved. It starts with a definition of clusters and nanoclusters and provides a description of their main characteristics that distinguish them from molecules and nanoparticles. Atomic and electronic structure of clusters, as well as their properties, is highlighted with examples. The field of atomic clusters is vast and this short introduction does not do justice to all that is known. Rather, we have focused on some important developments. The reader is encouraged to read the remaining chapters that go in depth to various topics and show how clusters have been able to bridge many disciplines.}
}

@article{MELINON1995,
author = {Melinon, P. and Paillard, V. and Dupuis, V. and Perz, A. and Jensen, P. and Hoareau, A. and Perez, J.P. and Tuaillon , J. and Broyer, M. and Vialle, J.L. and Pellarin, M. and Baguenard, B. and Lerme, J.},
title = {From free cluesters to cluster-assembled materials},
journal = {International Journal of Modern Physics B},
volume = {09},
number = {04n05},
pages = {339-397},
year = {1995}
}


@article{NasaBacigalupi,
  title={Surface topography of single crystals of face-centered-cubic, body-centered-cubic, sodium chloride, diamond, and zinc-blende structures},
  author={Robert J. Bacigalupi},
  year={1964},
  journal = {NASA TECHNICAL NOTE. NATIONAL AERONAUTICS AND SPACE ADMINISTRATION},
    volume = {},
    number = {},
  pages = {},
  url={https://ntrs.nasa.gov/api/citations/19640009046/downloads/19640009046.pdf}
}

@phdthesis{ThesisRobert,
    title    = {Multi-scale modelling approaches to plasmon enhanced photo-catalysis on metallic nanoparticles},
    school   = {King’s College London},
    author   = {Robert Michael Jones},
    year     = {2022}
}

@article{Baletto2000PRL,
  title = {Reentrant Morphology Transition in the Growth of Free Silver Nanoclusters},
  author = {Baletto, F. and Mottet, C. and Ferrando, R.},
  journal = {Phys. Rev. Lett.},
  volume = {84},
  issue = {24},
  pages = {5544--5547},
  numpages = {0},
  year = {2000},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.84.5544},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.84.5544}
}


@article{Yao,
author = {Yao, Yifan and Zhang, Lei and Orgiu, Emanuele and Samorì, Paolo},
title = {Unconventional Nanofabrication for Supramolecular Electronics},
journal = {Advanced Materials},
volume = {31},
number = {23},
pages = {1900599},
keywords = {nanofabrication, optoelectronic devices, organic crystalline, supramolecular electronics},
doi = {https://doi.org/10.1002/adma.201900599},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adma.201900599},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/adma.201900599},
abstract = {Abstract The scientific effort toward achieving a full control over the correlation between structure and function in organic and polymer electronics has prompted the use of supramolecular interactions to drive the formation of highly ordered functional assemblies, which have been integrated into real devices. In the resulting field of supramolecular electronics, self-assembly of organic semiconducting materials constitutes a powerful tool to generate low-dimensional and crystalline functional architectures. These include 1D nanostructures (nanoribbons, nanotubes, and nanowires) and 2D molecular crystals with tuneable and unique optical, electronic, and mechanical properties. Optimizing the (opto)electronic properties of organic semiconducting materials is imperative to harness such supramolecular structures as active components for supramolecular electronics. However, their integration in real devices currently represents a significant challenge to the advancement of (opto)electronics. Here, an overview of the unconventional nanofabrication techniques and device configurations to enable supramolecular electronics to become a real technology is provided. A particular focus is put on how single and multiple supramolecular fibers and gels as well as supramolecularly engineered 2D materials can be integrated into novel vertical or horizontal junctions to realize flexible and high-density multifunctional transistors, photodetectors, and memristors, exhibiting a set of new properties and excelling in their performances.},
year = {2019}
}



@article{Chai,
author = {Chai, Zhimin and Childress, Anthony and Busnaina, Ahmed A.},
title = {Directed Assembly of Nanomaterials for Making Nanoscale Devices and Structures: Mechanisms and Applications},
journal = {ACS Nano},
volume = {16},
number = {11},
pages = {17641-17686},
year = {2022},
doi = {10.1021/acsnano.2c07910},
    note ={PMID: 36269234},

URL = { 
    
        https://doi.org/10.1021/acsnano.2c07910
    
    

},
eprint = { 
    
        https://doi.org/10.1021/acsnano.2c07910
    
    

}

}


@article{RASAPPA2019420,
title = {High molecular weight block copolymer lithography for nanofabrication of hard mask and photonic nanostructures},
journal = {Journal of Colloid and Interface Science},
volume = {534},
pages = {420-429},
year = {2019},
issn = {0021-9797},
doi = {https://doi.org/10.1016/j.jcis.2018.09.040},
url = {https://www.sciencedirect.com/science/article/pii/S0021979718311159},
author = {Sozaraj Rasappa and Hanna Hulkkonen and Lars Schulte and Sokol Ndoni and Jarno Reuna and Turkka Salminen and Tapio Niemi},
keywords = {High molecular weight, PDMS-rich PS--PDMS, Hard mask, TiO, Antireflection coating, Solar cells, Gallium nitride},
abstract = {An unusual dot pattern was realized via self-assembly of high molecular weight polystyrene-block-polydimethylsiloxane (PS-b-PDMS) copolymer by a simple one-step solvent annealing process, optimized based on Hansen solubility parameters. Annealing PS-b-PDMS under neutral solvent vapors at room temperature produces an ordered arrangement of dots with ∼112 nm spacing and ∼54 nm diameter. The template is highly resistant to dry etching with chlorine-based plasma, enabling its utilization on a variety of hard masks and substrates. The self-assembled PDMS dots were further exploited as a template for direct patterning of silicon, metal, and dielectric materials. This nanopatterning methodology circumvents expensive and time-consuming atomic layer deposition, wet processes, and sequential infiltration techniques. Application-wise, we show a process to fabricate nanostructured antireflection surfaces (nanocones) on a 2in. silicon wafer, reducing the reflectance of planar silicon from 35% to below 0.5% over a broad wavelength range. Alternatively, nanocones made of TiO2 on silicon exhibit low reflectance (<3%) and improved transmittance into the substrate at the visible wavelength range. The measured optical properties concur with the simulation results. The versatility of the PS-b-PDMS templates was further utilized for nanopatterning materials such as silicon-on-insulator substrates, gallium arsenide, aluminum indium phosphide, and gallium nitride, which are important in electronics and photonics.}
}




@Article{Amendola2024,
author ="Coviello, Vito and Forrer, Daniel and Canton, Patrizia and Amendola, Vincenzo",
title  ="Physical and chemical parameters determining the formation of gold–sp metal (Al{,} Ga{,} In{,} and Pb) nanoalloys",
journal  ="Nanoscale",
year  ="2024",
pages  ="-",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/D3NR04750D",
url  ="http://dx.doi.org/10.1039/D3NR04750D",
abstract  ="Alloying is a key step towards the fabrication of advanced and unique nanomaterials demanded by the next generation of nanotechnology solutions. In particular{,} the alloys of Au with the sp-metals are expected to have several appealing plasmonic and electronic properties for a wide range of applications in optics{,} catalysis{,} nanomedicine{,} sensing and quantum devices. However{,} little is known about the thermodynamic and synthetic factors leading to the successful alloying of Au and sp-metals at the nanoscale. In this work{,} Au–M nanoalloys{,} with M = Al{,} Ga{,} In{,} or Pb{,} have been synthesized by a green and single step laser ablation in liquid (LAL) approach in two environments (pure ethanol and anhydrous acetone). To delve deeper into the key parameters leading to successful alloying under the typical operating conditions of LAL{,} a multiparametric analysis was performed considering the mixing enthalpy from DFT calculations and other alloying descriptors such as the Hume-Rothery parameters. The results showed that the dominant factors for alloying change dramatically with the oxidative ability of the synthesis environment. In this way{,} the tendency of the four sp metals to alloy with gold was accurately predicted (R2 > 0.99) using only two and three parameters in anhydrous and non-anhydrous environments{,} respectively. These results are important to produce nanoalloys using LAL and other physical methods because they contribute to the understanding of factors leading to element mixing at the nanoscale under real synthetic conditions{,} which is crucial for guiding the realization of next-generation multifunctional metallic nanostructures."}


@Article{Amendola2009,
author ="Amendola, Vincenzo and Meneghetti, Moreno",
title  ="Laser ablation synthesis in solution and size manipulation of noble metal nanoparticles",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2009",
volume  ="11",
issue  ="20",
pages  ="3805-3821",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/B900654K",
url  ="http://dx.doi.org/10.1039/B900654K",
abstract  ="In the past years{,} laser ablation synthesis in solution (LASiS) emerged as a reliable alternative to traditional chemical reduction methods for obtaining noble metal nanoparticles (NMNp). LASiS is a “green” technique for the synthesis of stable NMNp in water or in organic solvents{,} which does not need stabilizing molecules or other chemicals. The so obtained NMNp are highly available for further functionalization or can be used wherever unprotected metal nanoparticles are desired. Surface functionalization of NMNp can be monitored in real time by UV-visible spectroscopy of the plasmon resonance. However LASiS has some limitations in the size control of NMNp{,} which can be overcome by “chemical free” laser treatments of NMNp. In this paper we provide an overview of LASiS{,} size manipulation by laser irradiation and functionalization of NMNp{,} with special care in pointing out some of the main issues about this research area."}


@article{Amendola2017,
doi = {10.1088/1361-648X/aa60f3},
url = {https://dx.doi.org/10.1088/1361-648X/aa60f3},
year = {2017},
month = {apr},
publisher = {IOP Publishing},
volume = {29},
number = {20},
pages = {203002},
author = {Vincenzo Amendola and Roberto Pilot and Marco Frasconi and Onofrio M Maragò and Maria Antonia Iatì},
title = {Surface plasmon resonance in gold nanoparticles: a review},
journal = {Journal of Physics: Condensed Matter},
abstract = {In the last two decades, plasmon resonance in gold nanoparticles (Au NPs) has been the subject of intense research efforts. Plasmon physics is intriguing and its precise modelling proved to be challenging. In fact, plasmons are highly responsive to a multitude of factors, either intrinsic to the Au NPs or from the environment, and recently the need emerged for the correction of standard electromagnetic approaches with quantum effects. Applications related to plasmon absorption and scattering in Au NPs are impressively numerous, ranging from sensing to photothermal effects to cell imaging. Also, plasmon-enhanced phenomena are highly interesting for multiple purposes, including, for instance, Raman spectroscopy of nearby analytes, catalysis, or sunlight energy conversion. In addition, plasmon excitation is involved in a series of advanced physical processes such as non-linear optics, optical trapping, magneto-plasmonics, and optical activity. Here, we provide the general overview of the field and the background for appropriate modelling of the physical phenomena. Then, we report on the current state of the art and most recent applications of plasmon resonance in Au NPs.}
}









%26_FEB

@article{doi:10.1021/acs.jpcc.3c07824,
    author = {Ter-Oganessian, Nikita V. and Rusalev, Yuri V. and Motseyko, Alexey V. and Guda, Alexander A. and Soldatov, Alexander V.},
    title = {Stability and Phase Transformations in Au–Pd Nanoparticles Studied by Means of Combined Monte Carlo and Molecular Dynamics Simulations},
    journal = {The Journal of Physical Chemistry C},
    volume = {128},
    number = {7},
    pages = {3054-3063},
    year = {2024},
    doi = {10.1021/acs.jpcc.3c07824},
    URL = { https://doi.org/10.1021/acs.jpcc.3c07824},
    eprint = {https://doi.org/10.1021/acs.jpcc.3c07824},
    abstract = { Surface morphology, element distribution, shape, and stability of bimetallic nanoparticles (NPs) play crucial roles in determining their catalytic activity and performance. However, ab initio molecular dynamics (MD) can treat only systems with tens or few hundreds of atoms on moderate time scales. In this study, we investigate the structural stability and phase behaviors of Au–Pd NPs with sizes up to several thousand atoms using combined Monte Carlo (MC) and MD simulations. By employing realistic ReaxFF interatomic potential models [J. Phys. Condens. Matter 2023, 35, 065901], we examine the effects of composition, temperature, and NP size on phase separation, alloying, and surface segregation phenomena in NPs. Our potential allows treating Au–Pd alloy NPs of arbitrary shape, size, and composition. ReaxFF parameterization can be further extended to include interactions with organic molecules. The simulations demonstrate the dynamical transition from the cuboctahedral to the icosahedral shape of Au–Pd NPs and reveal that as the Pd content increases, the NPs tend to exhibit phase separation into Au-rich and Pd-rich regions. The volumes of the resulting monometallic regions and the extent of segregation depend on the size of the NPs and the temperature. We observed the lability character of surface adatoms and their migration, which explains why smaller NPs demonstrate a higher propensity for alloying and surface segregation. The results provide insights into the structural stability and phase transformations in Au–Pd NPs, shedding light on the factors that influence their properties upon annealing and guide the rational design of bimetallic catalysts. }
}


@misc{Coviello2022,
   abstract = {Despite the traditional plasmonic materials are counted on one hand, there are a lot of possible combinations leading to alloys with other elements of the periodic table, in particular those renowned for magnetic or catalytic properties. It is not a surprise, therefore, that nanoalloys are considered for their ability to open new perspectives in the panorama of plasmonics, representing a leading research sector nowadays. This is demonstrated by a long list of studies describing multiple applications of nanoalloys in photonics, photocatalysis, sensing and magneto-optics, where plasmons are combined with other physical and chemical phenomena. In some remarkable cases, the amplification of the conventional properties and even new effects emerged. However, this field is still in its infancy and several challenges must be overcome, starting with the synthesis (control of composition, crystalline order, size, processability, achievement of metastable phases and disordered compounds) as well as the modelling of the structure and properties (accuracy of results, reliability of structural predictions, description of disordered phases, evolution over time) of nanoalloys. To foster the research on plasmonic nanoalloys, here we provide an overview of the most recent results and developments in the field, organized according to synthetic strategies, modelling approaches, dominant properties and reported applications. Considering the several plasmonic nanoalloys under development as well as the large number of those still awaiting synthesis, modelling, properties assessment and technological exploitation, we expect a great impact on the forthcoming solutions for sustainability, ultrasensitive and accurate detection, information processing and many other fields.},
   author = {Vito Coviello and Daniel Forrer and Vincenzo Amendola},
   doi = {10.1002/cphc.202200136},
   issn = {14397641},
   issue = {21},
   journal = {ChemPhysChem},
   keywords = {alloy nanoparticles,bimetallic nanoparticles,density functional calculations,photocatalysis,plasmon resonance},
   month = {11},
   publisher = {John Wiley and Sons Inc},
   title = {Recent Developments in Plasmonic Alloy Nanoparticles: Synthesis, Modelling, Properties and Applications},
   volume = {23},
   year = {2022},
}


@misc{,
   abstract = {We elucidate the crucial role of the cetyl trimethylammonium bromide (CTAB) surfactant in the anisotropic growth mechanism of gold nano-bipyramids, nano-objects with remarkable optical properties and high tunability. Atomistic molecular dynamics simulations predict different surface coverages of the CTAB (positively charged) heads and their (bromide) counterions as function of the gold exposed surfaces. High concentration of CTAB surfactant promotes formation of gold nanograins in solution that work as precursors for the smooth anisotropic growth of more elongated nano-bipyramidal objects. Nanobipyramids feature higher index facets with respect to nanorods, allowing higher CTAB coverages that stabilize their formation and leading to narrower inter-micelles channels that smooth down their anisotropic growth. Absorption spectroscopy and scanning electron microscopy confirmed the formation of nanograins and demonstrated the importance of surfactant concentration on driving the growth towards nano-bipyramids rather than nanorods. The outcome explains the formation of the monodisperse bipyramidal nano-objects, the origin of their controlled shapes and sizes along with their remarkable stability. 0.1 Introduction Gold nanoparticles with bipyramidal structure feature high field enhancement, especially near their tips, with respect to gold nanorods, making these nano-objects promising candidates for sensing applications involving enhanced Raman and fluorescence spectroscopy techniques 1,2. The plasmon resonance spectral range and the optical enhancement can be tuned through shape and size of gold nanobipyramids (GNBs). However, full control of shape and size during the growth is challenging since the aspect ratio (AR) of the final nano-object depends on various factors including initial seed crystalline phase, surfactant type, reducing agent and other additives such as silver ions in growth solution 3-5. For widespread application of these engineered nanoob-jects, fine control of the AR of GNBs (shape and size) has to be accompained by monodispersity, i.e. the homogeneity of the},

   author = {Santosh Kumar Meena and Frederic Lerouge and Patrice Baldeck and Marco Garavelli and Stephane Parola and Marialore Sulpizi and Ivan Rivalta},

   title = {On the Origin of Controlled Anisotropic Growth of Monodisperse Gold Nanobipyramids †},
}


@article{Stukowski2012,
   abstract = {We discuss existing and new computational analysis techniques to classify local atomic arrangements in large-scale atomistic computer simulations of crystalline solids. This article includes a performance comparison of typical analysis algorithms such as Common Neighbor Analysis, Centrosymmetry Analysis, Bond Angle Analysis, Bond Order Analysis, and Voronoi Analysis. In addition we propose a simple extension to the Common Neighbor Analysis method that makes it suitable for multi-phase systems. Finally, we introduce a new structure identification algorithm, the Neighbor Distance Analysis, that is designed to identify atomic structure units in grain boundaries.},
   author = {Alexander Stukowski},
   doi = {10.1088/0965-0393/20/4/045021},
   month = {2},
   title = {Structure identification methods for atomistic simulations of crystalline materials},
   url = {http://arxiv.org/abs/1202.5005 http://dx.doi.org/10.1088/0965-0393/20/4/045021},
   year = {2012},
}

@article{,
   abstract = {The use of biomolecules as capping and reducing agents in the synthesis of metallic nanoparticles constitutes a promising framework to achieve desired functional properties with minimal toxicity. The system's complexity and the large number of variables involved represent a challenge for theoretical and experimental investigations aiming at devising precise synthesis protocols. In this work, we use L-asparagine (Asn), an amino acid building block of large biomolecular systems, to synthesise gold nanoparticles (AuNPs) in aqueous solution at controlled pH. The use of Asn offers a primary system that allows us to understand the role of biomolecules in synthesising metallic nanoparticles. Our results indicate that AuNPs synthesised in acidic (pH 6) and basic (pH 9) environments exhibit somewhat different morphologies.We investigate these AuNPs via Raman scattering experiments and classical molecular dynamics simulations of zwitterionic and anionic Asn states adsorbing on (111)-, (100)-, (110)-, and (311)-oriented gold surfaces. A combined analysis suggests that the underlying mechanism controlling AuNPs geometry correlates with amine's preferential adsorption over ammonium groups, enhanced upon increasing pH. Our simulations reveal that Asn (both zwitterionic and anionic) adsorption on gold (111) is essentially different from adsorption on more open surfaces. Water molecules strongly interact with the gold face-centred-cubic lattice and create traps, on the more open surfaces, that prevent the Asn from diffusing. These results indicate that pH is a relevant parameter in green-synthesis protocols with the capability to control the nanoparticle's geometry, and pave the way to computational studies exploring the effect of water monolayers on the adsorption of small molecules on wet gold surfaces.},
   author = {Ricardo Baez-Cruz and Luis A. Baptista and Samuel Ntim and Paulraj Manidurai and Shirly Espinoza and Charusheela Ramanan and Robinson Cortes-Huerto and Marialore Sulpizi},
   doi = {10.1088/1361-648X/abf6e3},
   issn = {1361648X},
   issue = {25},
   journal = {Journal of Physics Condensed Matter},
   keywords = {Density functional theory,Gold nanoparticles,Green-synthesis,L-asparagine,Molecular dynamics,Raman spectroscopy},
   month = {6},
   pmid = {33845472},
   publisher = {IOP Publishing Ltd},
   title = {Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: A combined experimental and simulation study},
   volume = {33},
   year = {2021},
}


@article{Spirin2020,
   abstract = {Abstract: In a binary mixture of cetyltrimethylammonium bromide (CTAB) and benzyldimethyltetradecyl ammonium chloride (BDTAC), gold nanorods with a maximum absorption of longitudinal plasmon resonance up to 1600 nm have been obtained. It has been shown that the shape of the growing nanoparticles is determined by the CTAB/BDTAC molar ratio. The optimal conditions have been found for the synthesis of homogeneous nanorods with an aspect ratio of 1 : 7 in a high yield, providing their rapid formation with subsequent slow and uniform growth. The use of a CTAB/BDTAC mixture allows preventing the change in particle shape due to recrystallization during their long-term storage, as is observed in the presence of CTAB.},
   author = {M. G. Spirin and S. B. Brichkin and E. S. Yushkov and V. F. Razumov},
   doi = {10.1134/S0018143920050148},
   issn = {16083148},
   issue = {5},
   journal = {High Energy Chemistry},
   keywords = {absorption spectra,gold nanoparticles,nanorods,near-infrared region,surfactants},
   month = {9},
   pages = {308-315},
   publisher = {Pleiades journals},
   title = {Effect of Surfactants on Shape of Gold Nanoparticles},
   volume = {54},
   year = {2020},
}

@article{Deng2018,
   abstract = {The common neighbor analysis (CNA) for binary systems is a promising tool for the identification of chemical ordering in atomic configurations obtained from atomistic simulations. It is an extension of the monatomic CNA by taking the chemical species of common neighbors as an additional criterion and thus can give the individual short-range order for each atom and the long-range order for a block of atoms in binary alloys. The possible shortcoming is also obvious since they only reflect the characteristic arrangement of the nearest neighbors of the reference atom. Here we presented a further extension of the nearest-neighbor binary CNA method to the second-nearest neighbor one. The bulk signatures for the most common ordered structures based on face centered cubic were given, including D1/D7 (Ca7Ge/CuPt7), “40” (NbP), L10 (AuCu), L11 (CuPt), L12 (AuCu3), L13 (CuPt3), and D022 (Al3Ti). For these perfect bulk alloys, the extended binary CNA is able to correctly identify all the chemical ordered phases, while the original one fails except for the L11-structure. The types and magnitudes of ordered phases in several examples with some composition- and position-randomness and complexity are analyzed, including Ni/Ni3Al composite as well as Cu–Pt and Au–Pd nanoparticles obtained from off-lattice Monte Carlo simulations. It is demonstrated that this extended CNA method shows higher robustness and accuracy relative to the local mixing index or the polyhedral template matching scheme. The algorithm is implemented using Fortran programming language and the codes can be obtained by contacting the authors.},
   author = {Lei Deng and Xingming Zhang and Liang Wang and Jianfeng Tang and Zhixiao Liu and Shifang Xiao and Huiqiu Deng and Wangyu Hu},
   doi = {10.1016/j.commatsci.2017.10.040},
   issn = {09270256},
   journal = {Computational Materials Science},
   keywords = {Atomistic simulation,Bulk alloys,Chemical ordering,Nanocrystal alloy},
   month = {2},
   pages = {195-205},
   publisher = {Elsevier B.V.},
   title = {Local identification of chemical ordering: Extension, implementation, and application of the common neighbor analysis for binary systems},
   volume = {143},
   year = {2018},
}
@article{Filot2023,
   author = {I. A. W. Filot and M. P. C. van Etten and D. W. J. G. Trommelen and E. J. M. Hensen},
   doi = {10.21105/joss.05710},
   issue = {89},
   journal = {Journal of Open Source Software},
   month = {9},
   pages = {5710},
   publisher = {The Open Journal},
   title = {Bramble: adaptive common neighbor analysis (CNA) for the recognition of surface topologies in nanoparticles},
   volume = {8},
   year = {2023},
}


@Article{Pavan2015,
author ="Pavan, Luca and Baletto, Francesca and Novakovic, Rada",
title  ="Multiscale approach for studying melting transitions in CuPt nanoparticles",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2015",
volume  ="17",
issue  ="42",
pages  ="28364-28371",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C5CP01096A",
url  ="http://dx.doi.org/10.1039/C5CP01096A",
abstract  ="A multiscale approach{,} based on the combination of CALPHAD and molecular dynamics (MD) simulation{,} is applied in order to understand the melting transition taking place in CuPt nanoalloys. We found that in systems containing up to 1000 atoms{,} the morphology adopted by the nanoparticles causes the icosahedral CuPt to melt at temperatures 100 K below that of the other morphologies{,} if the chemical composition contains less than 30% of Pt. We show that the solid-to-liquid transition in CuPt nanoparticles of a radius equal to or greater than 3 nm could be studied using classical tools."
}



@Article{Diaz2023,
AUTHOR = {Escorcia-Díaz, Daniel and García-Mora, Sebastián and Rendón-Castrillón, Leidy and Ramírez-Carmona, Margarita and Ocampo-López, Carlos},
TITLE = {Advancements in Nanoparticle Deposition Techniques for Diverse Substrates: A Review},
JOURNAL = {Nanomaterials},
VOLUME = {13},
pages = {},
YEAR = {2023},
NUMBER = {18},
ARTICLE-NUMBER = {2586},
URL = {https://www.mdpi.com/2079-4991/13/18/2586},
PubMedID = {37764615},
ISSN = {2079-4991},
ABSTRACT = {Nanoparticle deposition on various substrates has gained significant attention due to the potential applications of nanoparticles in various fields. This review paper comprehensively analyzes different nanoparticle deposition techniques on ceramic, polymeric, and metallic substrates. The deposition techniques covered include electron gun evaporation, physical vapor deposition, plasma enriched chemical vapor deposition (PECVD), electrochemical deposition, chemical vapor deposition, electrophoretic deposition, laser metal deposition, and atomic layer deposition (ALD), thermophoretic deposition, supercritical deposition, spin coating, and dip coating. Additionally, the sustainability aspects of these deposition techniques are discussed, along with their potential applications in anti-icing, antibacterial power, and filtration systems. Finally, the review explores the importance of deposition purities in achieving optimal nanomaterial performance. This comprehensive review aims to provide valuable insights into state-of-the-art techniques and applications in the field of nanomaterial deposition.},
DOI = {10.3390/nano13182586}
}



@article{Ozdil2019,
   abstract = {The influence of the initial seed structure on final nanoparticle geometry has been investigated by an original "competitive approach" using small-angle X-ray scattering, UV-vis spectroscopy, and transmission electronmicroscopy analysis. Herein, by using the seed-mediated gold nanoparticle growth, seeds with different sizes and crystalline structures were synthesized and injected into the same growth media. The seeds were chosen because of their different growth evolution into two different morphologies. Cetyltrimethylammonium bromide-coated single-crystalline seeds grow into rodlike shapes, whereas citrate-coated multicrystalline seeds mainly grow into wheat-shape polycrystalline particles with small elongation called nanobeans in coexistence with a large quantity of spheres. When seeds are added into the same growth media for competition, a mixture of different morphologies is obtained. By controlling the number of added competing seeds in the solution, it was found that the multicrystalline seeds have a higher growth rate than the single-crystalline seeds. This has direct impact on the final distribution of the size and morphology of the nanoparticles. The consequence is a large tendency toward nanobean and sphere structure formation even when a small number of multitwinned seeds is added in the solution. This method demonstrates the importance of the nature of defects hidden in the initial seed and proves that these defaults are inherited to the final nanocrystal throughout the growth stage from the beginning of the growth. This competitive seeded growth approach is an easy way to identify the influence of seed morphologies in the synthetic pathway of nanoparticle formation.},
   author = {Z. Cansu Canbek Ozdil and Olivier Spalla and Nicolas Menguy and Fabienne Testard},
   doi = {10.1021/acs.jpcc.9b05690},
   issn = {19327455},
   issue = {41},
   journal = {Journal of Physical Chemistry C},
   month = {10},
   pages = {25320-25330},
   publisher = {American Chemical Society},
   title = {Competitive Seeded Growth: An Original Tool to Investigate Anisotropic Gold Nanoparticle Growth Mechanism},
   volume = {123},
   year = {2019},
}


@article{Baez-Cruz2021,
   abstract = {The use of biomolecules as capping and reducing agents in the synthesis of metallic nanoparticles constitutes a promising framework to achieve desired functional properties with minimal toxicity. The system's complexity and the large number of variables involved represent a challenge for theoretical and experimental investigations aiming at devising precise synthesis protocols. In this work, we use L-asparagine (Asn), an amino acid building block of large biomolecular systems, to synthesise gold nanoparticles (AuNPs) in aqueous solution at controlled pH. The use of Asn offers a primary system that allows us to understand the role of biomolecules in synthesising metallic nanoparticles. Our results indicate that AuNPs synthesised in acidic (pH 6) and basic (pH 9) environments exhibit somewhat different morphologies.We investigate these AuNPs via Raman scattering experiments and classical molecular dynamics simulations of zwitterionic and anionic Asn states adsorbing on (111)-, (100)-, (110)-, and (311)-oriented gold surfaces. A combined analysis suggests that the underlying mechanism controlling AuNPs geometry correlates with amine's preferential adsorption over ammonium groups, enhanced upon increasing pH. Our simulations reveal that Asn (both zwitterionic and anionic) adsorption on gold (111) is essentially different from adsorption on more open surfaces. Water molecules strongly interact with the gold face-centred-cubic lattice and create traps, on the more open surfaces, that prevent the Asn from diffusing. These results indicate that pH is a relevant parameter in green-synthesis protocols with the capability to control the nanoparticle's geometry, and pave the way to computational studies exploring the effect of water monolayers on the adsorption of small molecules on wet gold surfaces.},
   author = {Ricardo Baez-Cruz and Luis A. Baptista and Samuel Ntim and Paulraj Manidurai and Shirly Espinoza and Charusheela Ramanan and Robinson Cortes-Huerto and Marialore Sulpizi},
   doi = {10.1088/1361-648X/abf6e3},
   issn = {1361648X},
   issue = {25},
   journal = {Journal of Physics Condensed Matter},
    pages = {},
   keywords = {Density functional theory,Gold nanoparticles,Green-synthesis,L-asparagine,Molecular dynamics,Raman spectroscopy},
   month = {6},
   pmid = {33845472},
   publisher = {IOP Publishing Ltd},
   title = {Role of pH in the synthesis and growth of gold nanoparticles using L-asparagine: A combined experimental and simulation study},
   volume = {33},
   year = {2021},
}



@article{Solsona,
author = {Solsona, Benjamin E. and Edwards, Jennifer K. and Landon, Philip and Carley, Albert F. and Herzing, Andrew and Kiely, Christopher J. and Hutchings, Graham J.},
title = {Direct Synthesis of Hydrogen Peroxide from H2 and O2 Using Al2O3 Supported Au−Pd Catalysts},
journal = {Chemistry of Materials},
volume = {18},
number = {11},
pages = {2689-2695},
year = {2006},
doi = {10.1021/cm052633o},

URL = { 
    
        https://doi.org/10.1021/cm052633o
    
    

},
eprint = { 
    
        https://doi.org/10.1021/cm052633o
    
    

}

}


@article{CALAZA201437,
title = {Disentangling ensemble, electronic and coverage effects on alloy catalysts: Vinyl acetate synthesis on Au/Pd(111)},
journal = {Journal of Catalysis},
volume = {312},
pages = {37-45},
year = {2014},
issn = {0021-9517},
doi = {https://doi.org/10.1016/j.jcat.2014.01.003},
url = {https://www.sciencedirect.com/science/article/pii/S002195171400013X},
author = {Florencia Calaza and Mausumi Mahapatra and Matthew Neurock and Wilfred T. Tysoe},
keywords = {Infrared absorption spectroscopy, Palladium gold alloy, Vinyl acetate monomer, Vinyl acetate synthesis},
abstract = {The activation energies for the reaction of gas-phase ethylene with adsorbed acetate species on Au/Pd(111) alloys are measured as a function of gold coverage in the alloy to probe the elementary steps in gold–palladium alloy catalyzed vinyl acetate monomer (VAM) synthesis. The activation energy decreases with increasing gold coverage in the alloy up to a gold coverage of ∼0.25ML and then increases. The reaction exhibits a kinetic isotope effect when using C2D4 for gold coverages below ∼0.25ML, and no isotope effect for alloys with larger gold coverages. This is ascribed to a change in rate-limiting step for the reaction, which is postulated to proceed via an initial coupling between ethylene and adsorbed acetate species to form an acetoxyethyl intermediate, which decomposes via a β-hydride elimination reaction to form VAM. For low gold coverages, the second step is rate limiting, while at higher coverage, the coupling step becomes rate limiting. This allows the reaction energies for each of the steps to be obtained as a function of gold coverage, where it is found that both energies decrease with increasing gold coverage, causing an increase in overall reaction rate. The activation energy for β-hydride elimination decreases more rapidly than that for the coupling step. The contributions to the energy change are estimated, and it is found that the effect of coverage on the reaction energies is comparable to the more commonly considered ensemble and electronic effects.}
}



@article{SUN2023146143,
title = {Efficient formic acid dehydrogenation on AuPd/N-TiO2: The role of N dopant and the effect of TiO2 crystalline phase},
journal = {Chemical Engineering Journal},
volume = {475},
pages = {146143},
year = {2023},
issn = {1385-8947},
doi = {https://doi.org/10.1016/j.cej.2023.146143},
url = {https://www.sciencedirect.com/science/article/pii/S138589472304874X},
author = {Xue Sun and Fang Li and Zhimiao Wang and Hualiang An and Wei Xue and Xinqiang Zhao and Yanji Wang},
keywords = {AuPd, N-TiO, Formic acid, Hydrogen, Theoretical calculation},
abstract = {Nitrogen-doped TiO2 (N-TiO2) was prepared by direct pyrolysis of the amino-functionalized titanium metal–organic framework NH2-MIL-125(Ti) in air, and highly dispersed AuPd nanoparticles were anchored on N-TiO2. The synthesized catalysts showed excellent activity for formic acid dehydrogenation. At 60 °C, the total turnover frequency value of Au2Pd8/N-TiO2-catalyzed dehydrogenation reaction was 7725 h−1, which was 2.9 times that of the N-free catalyst (Au2Pd8/TiO2) under the same conditions. The excellent performance of the Au2Pd8/N-TiO2 catalyst was attributed to the high content of anatase TiO2, the synergistic effect between the N-TiO2 support and the metal nanoparticles, the alloying effect between Au and Pd and the small size of the metal particles. The presence of N can enhance the interaction between AuPd and the support, effectively prevent the aggregation of AuPd on the surface of the support, and improve the catalytic activity and reusability of the catalyst. The effect of TiO2 crystalline phase (anatase and rutile) and N doping on the performance of Au2Pd8/N-TiO2-catalyzed formic acid decomposition was analyzed by means of theoretical calculations. The results showed that the anatase and N-TiO2-based catalysts could reduce the barrier for formic acid dehydrogenation. This work combined experiments with theoretical calculations to provide a new approach to the modification of formic acid dehydrogenation catalysts.}
}



@article{Abdulhussein,
author = {Abdulhussein, Heider and Demiroglu, Ilker and Johnston, Roy},
year = {2018},
month = {02},
pages = {},
title = {Application of a parallel genetic algorithm to the global optimization of medium-sized Au–Pd sub-nanometre clusters},
volume = {91},
journal = {The European Physical Journal B},
doi = {10.1140/epjb/e2017-80314-2}
}