Molecular Dynamics Simulation of the Incident Angle Dependence of Reactions between Graphene and Hydrogen Atom
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概要
- 論文の詳細を見る
The incident angle dependence of reactions between graphene and hydrogen atoms is obtained qualitatively by a classical molecular dynamics simulation under the NVE condition, in which the number of particles (N), volume (V), and total energy (E) are conserved, with a modified Brenner's reactive empirical bond-order potential. The chemical reactions depend on two parameters, the polar angle θ and azimuthal angle φ of the incident hydrogen. The simulation results showed that the reaction rates depend strongly on polar angle θ. The reflection rate increase with increasing θ, and the adsorption rate also depends on θ. The θ dependence is the result of the three-dimensional structure of a small potential barrier covering adsorption sites. The penetration rate also depends on φ for large θ.
- 社団法人 プラズマ・核融合学会の論文
著者
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Saito Seiki
Department Of Bioengineering Science Faculty Of Engineering. Okayama University
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Nakamura Hiroaki
Department Of Anatomy Faculty Of Medicine Saitama Medical University
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ITO Atsushi
National Institute for Fusion Science, 322-6 Oroshi-cho, Toki 509-5292, Japan
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ITO Atsushi
National Institute for Fusion Science,322-6 Oroshi-cho, Toki 509-5292, Japan
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SAITO Seiki
Department of Energy Engineering and Science, Graduate school of Engineering, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8603, Japan
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