Functionalization of graphene with transition metals

Abstract

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.