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CrystEngComm, 2006, 8, 364 - 371, DOI: 10.1039/b603150c
Ab-initio prediction of materials properties with CRYSTAL: MOF-5 as a case study
Bartolomeo Civalleri, Francesco Napoli, Yves Noël, Carla Roetti and Roberto Dovesi
MOF-5 is by far the most relevant member of the new class of metal–organic framework materials and has been adopted as a case study to show that reliable ab initio prediction of materials properties of complex systems can be obtained by means of a solid state computational tool like the CRYSTAL code. Structure, electronic properties and vibrational frequencies of MOF-5 computed at the B3LYP level of theory are reported and discussed. Animations representing MOF-5 vibrations are available at the web site: www.crystal.unito.it/vibs/mof5
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