Functionalization of graphene with transition metals

Zolyomi, V. and Rusznyak, A. and Koltai, J. and Kurti, J. and Lambert, C. J. (2010) Functionalization of graphene with transition metals. physica status solidi (b), 247 (11-12). pp. 2920-2923. ISSN 0370-1972

Abstract

We study the strength of the binding of 4d and 5d transition metals on a graphene sheet in the limit of low- and high-coverage using first principles density functional theory. A database of the binding energies is presented. Our results show that Mo, Hf, Ta, and W bind strongest to the graphene sheet. We find a charge transfer of ≈0.01 electrons per carbon atom from the transition metal to the graphene sheet.