▎ 摘　　要

The interaction of magnesium (Mg) with a graphene surface has been investigated by means of density functional theory (DFT) method. Also, the direct molecular orbital-molecular dynamics (MO-MD) calculation [Tachikawa, J. Phys. Chem. C, 112 (2008) 101931 have been applied to the dynamics of Mg on the graphene surface. The B3LYP/LANL2MB calculations showed that the Mg atom is bound to a hexagonal site and is located in 2.02 angstrom from the graphene surface. The direct MO-MD calculations showed that the Mg atom vibrates in the hexagonal site and diffusion does not occur even at 1000 K. The nature of the interaction between the Mg atom and the graphene sheet was discussed on the basis of theoretical results. (C) 2009 Elsevier B.V. All rights reserved.