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

作者：Abe Shigeaki; Watari Fumio; Takada Tomoya; Tachikawa Hiroto^*

来源：Molecular Crystals and Liquid Crystals, 2009, 505(1): 289-296.

DOI：10.1080/15421400902942102

• DFT
• diffusion
• graphene
• manganese (II) ion
• MD calculation

The interaction of manganese (II) ion (Mn(2+)) 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 Mn(2+) 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 Mn(2+) ion is located in the ranges 2.28-2.46 angstrom from the graphene surface. Also, classical MD calculation was applied to diffusion processes of the Mn(2+) on the graphene surface (n - 52). The classical MD calculations showed that the Mn(2+) 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 Mn(2+) ion and the graphene sheet was discussed on the basis of theoretical results.

• 出版日期2009