▎ 摘　　要

We report ab initio calculations of zirconium-coated graphene sheets at several coverages and geometries. We calculate adsorption properties, such as distances and the Zr/graphene binding energies. When increasing the Zr/C coverage ratio, the binding energies show that the Zr atoms have a trend to cluster. The most stable Zr/C coverage corresponds to 0.375, which has no stress between the zirconium and graphene layer. The Zr-graphene binding involves charge transfer to graphene which comes from the 5s orbital of Zr and depends on the coverage. We also calculate the diffusion-energy barriers on graphene for the single atom and the Zr-3 trimer and we see that the Zr-3 cluster is a faster diffusion unit. We also estimate that the Zr diffusion energy between two substitutional positions is at least 4 eV, which is large enough to fix Zr atoms bound to C vacancies at actual temperatures in high-resolution transmission electronic microscopy experiments.