Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study
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概要
- 論文の詳細を見る
Effects of water molecules on the electronic states of graphene have been investigated by means of density functional theory (DFT) and time-dependent DFT methods at the PW91PW91 and B3LYP/6-31G(d) levels of theory. Solvation caused by one to four water molecules ($n=1--4$) was examined in the present study. A graphene composed of 14 benzene rings was used as a model of finite-sized graphene (C42H16). The water molecules interact with the graphene surface via hydrogen bonding. The band gap of graphene was slightly red-shifted by the solvation. This shift was caused by the formation of hydrogen bonds between H2O and the graphene surface. The electronic states of the graphene–water system were discussed on the basis of theoretical results.
- 2010-06-25
著者
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ABE Shigeaki
Department of Biomedical Materials and Engineering, Graduate School of Dental Medicine, Hokkaido Uni
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Watari Fumio
Department Of Applied Science Faculty Of Engineering
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Nagoya Yoshinori
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Hiroto Tachikawa
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Shigeaki Abe
Department of Biomedical, Dental Medicine and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan
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