Direct Ab-initio Molecular Dinamics Study on the Diffusion of Alkali Ions on Amorphous Carbon
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概要
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The electronic states of potassium ion and atom (K+ and K) adsorbed on the amorphous carbon surfaces have been investigated by means of hybrid density functional theory (DFT) calculation to elucidate the nature of interaction between K+/K and the amorphous carbon. Seven graphene sheets ($n = 7$, 14, 19, 29, 37, 44, and 52, where $n$ means numbers of rings in each carbon cluster) were considered as models of amorphous carbon in the present study. The B3LYP/LANL2MB calculations showed that the potassium ion is located at ca. 2.80 Å from the graphene surfaces and the charge of K+ is not dependent on the cluster size of the graphene sheets. On the other hand, the charge of potassium atom (K) increased with increasing cluster size ($n$), and it reached a constant value (ca. +0.70) at $n = 29--52$. Also, direct molecular orbital–molecular dynamics (MO–MD) calculation [H. Tachikawa and A. Shimizu: J. Phys. Chem. B 110 (2006) 20445] was applied to diffusion processes of the K+ ion and K atom on the model surfaces of amorphous carbon. The direct MO–MD calculations showed that the K+ ion and K atom diffuse freely on the surface at 800 K. The nature of the interaction between K+/K and the carbon clusters 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
- 2008-01-25
著者
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KAWABATA HIROSHI
Division of Applied Life Sciences, Graduate School of Agriculture, Kyoto University
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Tachikawa Hiroto
Division of Materials Chemistry, Graduate 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
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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