▎ 摘　　要

First principles density functional theory with ultrasoft pseudopotentials constructed with the local density approximation is used to investigate interfacial bonding at Al(111)/graphene, Cu(111)/graphene and Mg(0001)/graphene interfaces. The calculated results of the interface binding energies and interface distances indicate that the interfacial bonding between graphene and Al, Mg is weaker than the metallic bonding within the Al or Mg slabs, whereas the interfacial bonding between graphene and Cu is of the same magnitude as that between the basal planes in Cu slab. The band structure, the density of state and contours of the electron density also reveal that the chemical bondings are formed between the graphene and Cu slab, whereas the interactions between graphene and Al (or Mg) slabs are in Van Der Waals force range. Our works provide a detailed understanding of the interfacial properties of metal-graphene composit materials, and help to obtain an insight into strengthening mechanism of graphene on metal matrix. The availability of structural, energetic and electronal structure data of metal-graphene interfaces could also be useful for the development of novel graphene reinforced composite materials.