A DFT and MD Study on the Interaction of Carbon Nano-Materials with Metal Ions

The interaction of manganese (II) ion (Mn2+) with graphene surfaces have been investigated by means of density functional theory (DFT). Also, the molecular dynamics (MD) calculations using molecular mechanics-2 (MM2) potential functions have been 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 B3LYP/LANL2MB calculations showed that the Mn2+ ion is located in the ranges 2.28–2.46 Å from the graphene surface. Also, classical MD calculation was applied to diffusion processes of the Mn2+ on the graphene surface (n = 52). The classical MD calculations showed that the Mn2+ ion diffuses from bulk to edge region at 300–600 K and is 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.