The interaction of manganese (II) ion (Mn2+) with graphene surfaces were investigated by means of density functional theory. Also, the molecular dynamics calculations using molecular mechanics-2 potential functions were applied to the diffusion dynamics of Mn2+ on the graphene surface. Two graphene sheets (n = 19 and 52, where n means numbers of rings in each carbon cluster) were considered as models of graphene surface in the present study. The calculations showed that the Mn2+ ion was located in the ranges 2.28 to 2.46Å from the graphene surface. Also, classical molecular dynamics calculation was applied to diffusion processes of the Mn2+ on the graphene surface (n = 52). The classical molecular dynamics calculations showed that the Mn2+ ion diffuses from bulk to edge region at 300 to 600K and was trapped in the edge region. The nature of the interaction between the Mn2+ ion and the graphene sheet was discussed on the basis of theoretical results.

A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions. Abe, S., Watari, F., Takada, T., Tachikawa, H.: Molecular Crystals and Liquid Crystals, 2009, 505[1], 289-96