Density Functional Theory Investigation on the Nucleation of Homo- and Heteronuclear Metal Clusters on Defective Graphene

Nucleation of homo- (Ni, Pd, Re, Pt) and heterometallic (Ni-Pd, Re-Pt) clusters on monovacancy sites of a graphene sheet has been investigated by means of periodic density functional theory calculations. It is shown that a vacant site in graphene is an effective nucleation center for both the monometallic and bimetallic clusters, whose characteristics are described in terms of structural distortions, nucleation energetics, affinities between different metal atoms, metal-carbon interactions, and ease of diffusion of metal atoms on graphene.