Molecular Dynamics Simulation of the Chemical Interaction between Hydrogen Atom and Graphene(Condensed matter: structure and mechanical and thermal properties)
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概要
- 論文の詳細を見る
We report the chemical interaction between a single hydrogen atom and graphene via a classical molecular dynamics simulation using a modified Brenner empirical bond order potential. Three interactions, that is, adsorption, reflection, and penetration, are observed in our simulation. The rates of the interactions depend on the incident energy of the hydrogen atom and the graphene temperature. This dependence can be explained by the following mechanisms: (1) The hydrogen atom experiences a repulsive force due to π electrons. (2) The graphene adsorbs the hydrogen atom and transforms its structure to an "overhang" configuration such as the sp^3 state. (3) The expansion of the six-membered ring causes the loss of the kinetic energy of the hydrogen atom during penetration.
- 社団法人日本物理学会の論文
- 2008-11-15
著者
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NAKAMURA Hiroaki
Department of Simulation Science, National Institute for Fusion Science
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Ito Atsushi
Department Of Cardiovascular Surgery Okayama University Graduate School Of Medicine And Dentistry
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Takayama Arimichi
Department Of Simulation Science National Institute For Fusion Science
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Takayama Arimichi
Department Of Nuclear Engineering Faculty Of Engineering Kyoto University
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Nakamura Hiroaki
Department Of Cardiology Hiratsuka Kyosai Hospital
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Nakamura Hiroaki
Department Of Anatomy Faculty Of Medicine Saitama Medical University
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Ito Atsushi
Department Of Physics Graduate School Of Science Nagoya University:department Of Simulation Science
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Nakamura Hiroaki
National Inst. Fusion Sci. Toki Jpn
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Ito Atsushi
Department Of Applied Chemistry College Of Engineering University Of Osaka Prefecture
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Takayama Arimichi
Department of Helical Plasma Research, National Institute for Fusion Science, 322-6 Oroshicho, Toki, Gifu 509-5292, Japan
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