Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-07-10
Phys. Rev. B 82, 045407 (2010)
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
5 pages, 3 figures, 1 table
Scientific paper
10.1103/PhysRevB.82.045407
Periodically corrugated epitaxial graphene and hexagonal boron nitride (h-BN) on metallic substrates are considered as perspective templates for the self-assembly of nanoparticles arrays. By using first-principles calculations, we determine binding energies and diffusion activation barriers of metal adatoms on graphene and h-BN. The observed chemical trends can be understood in terms of the interplay between charge transfer and covalent bonding involving the adatom d electrons. We further investigate the electronic effects of the metallic substrate and find that periodically corrugated templates based on graphene in combination with strong interactions at the metal/graphene interface are the most suitable for the self-assembly of highly regular nanoparticle arrays.
Pasquarello Alfredo
Yazyev Oleg V.
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