Periodically corrugated epitaxial graphene and hexagonal boron nitride $\left(h\text{-BN}\right)$ 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 $h\text{-BN}$. 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.

• Received 17 June 2010

DOI:https://doi.org/10.1103/PhysRevB.82.045407