Effects of Fluorine Atom Substitution of Graphene Edge Site on the Diffusion of Lithium Ion
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概要
- 論文の詳細を見る
Direct molecular orbital–molecular dynamics (MO–MD) method has been applied to diffusion processes of the Li+ ion on a modified graphene surface. A graphene sheet composed of carbon, fluorine and hydrogen atoms were used as a model graphene (Li+C150H3F27, denoted by FH-graphene). The edges of graphene were terminated by fluorine (F-edge region) and hydrogen atom (H-edge region). Simulation temperatures were chosen in the range 250–350 K. It was found that the lithium ion diffuses freely on the surface, but the ion does not approach the F-edge region of the surface. This is due to the repulsive interaction with a positive charged carbon atom where C–F bond is polarized as Cδ+–Fδ-. On the other hand, the Li+ ion approached to the H-edge region and it exited from the H-edge region. The diffusion mechanism of Li+ was discussed on the basis of theoretical results.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2010-01-25
著者
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Tachikawa Hiroto
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Tachikawa Hiroto
Division of Materials Chemistry, Graduated School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Iyama Tetsuji
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Kawabata Hiroshi
Department of Electronic Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
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Iyama Tetsuji
Division of Materials Chemistry, Graduated School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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