Interaction of Water Molecules with Graphene: A Density Functional Theory and Molecular Dynamics Study
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概要
- 論文の詳細を見る
The evaporation processes of water from the edge region of graphene sheets was investigated by means of the direct molecular orbital–molecular dynamics (MO–MD) method at the AM1 level. Five graphenes with $n=1$, 7, 19, 37, and 61 (where $n$ is the number of benzene rings in the graphene) were examined as models of graphene sheets. The edge carbons of each graphene were terminated by hydrogen atoms. In the H2O–graphene interaction system, the oxygen atom of the water molecule binds to one or two C–H hydrogen atoms of the edge carbons. The binding energy of H2O increased gradually as a function of $n$ and was saturated around $n=61$. At low temperature (10–100 K), the water molecule was still connected to the graphene sheet, whereas the evaporation of H2O was found above 300 K. The mechanism of water evaporation is 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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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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Tachikawa Hiroto
Division Of Molecular Chemistry Graduate School Of Engineering Hokkaido University
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Watari Fumio
Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan
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Nagoya Yoshinori
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Tachikawa Hiroto
Division of Materials Chemistry, Graduate School of Engineering, Hokkaido University, Sapporo 060-8628, Japan
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Abe Shigeaki
Department of Biomedical, Dental Medicals and Engineering, Graduate School of Dental Medicine, Hokkaido University, Sapporo 060-8586, Japan
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