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Communication

Phys. Chem. Chem. Phys., 2008, 10, 5184 - 5187, DOI: 10.1039/b809081p

Dimer-induced stabilization of H adsorbate cluster on BN(0001) surface

Philippe F. Weck, Eunja Kim, Stephen H. Lepp, Naduvalath Balakrishnan and H. R. Sadeghpour

Using first-principles calculations, we have studied successive adsorption of hydrogen atoms on a sp2-bonded boron nitride graphitic sheet. Our calculations show that clustering proceeds through the creation of contiguous H–H orthodimer structures stabilizing the H adsorbate cluster on the BN(0001) surface, leading eventually to the formation of hydrogen-contiguous boat-shaped quartets.

Graphical abstract image for this article (ID: b809081p)