Effective Pathway for Hydrogen Atom Adsorption on Graphene (Condensed Matter: Structure, Mechanical and Thermal Properties)
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概要
- 論文の詳細を見る
We investigate and discuss the interaction of a hydrogen atom (H) with graphene based on the density functional theory (DFT). Our calculation results show that reconstructions of carbon atoms play an important role in the H adsorption on graphene. When constituent carbon atoms are held rigid, endothermic H adsorption is about 0.2 eV, and the activation barrier is 0.3 eV for H adsorption, due to the strong π-bonding network of the hexagonal carbon. On the other hand, when carbon atoms are allowed to relax, the carbon atom directly below the H atom moves 0.33 Å upward towards the gas phase, and an sρ^3-like geometry is formed between the H and carbon atoms of graphene. This relaxation stabilizes the hydrogen-carbon interaction, and the exothermic hydrogen adsorption on the graphene has a binding energy of 0.67 eV. We also show that the effective pathway for H adsorption on graphene, which gives an activation barrier for the H adsorption on graphene of 0.18 eV.
- 社団法人日本物理学会の論文
- 2003-05-15
著者
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Dino W
Osaka Univ. Osaka
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NAKANISHI Hiroshi
Department of Precision Science and Technology and Applied Physics, Osaka University
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KASAI Hideaki
Department of Precision Science and Technology and Applied Physics, Osaka University
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Miura Y
Department Of Applied Physics
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SUGIMOTO Tsuyoshi
Toyota Motor Corporation
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Miura Yoshio
Department of Applied Physics, Osaka University
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Kasai Hideaki
Department Of Applied Physics Osaka University
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Miura Yu-ichi
The Institute For Soild State Physics The University Of Tokyo:department Of Physics Nagoya Universit
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Sugimoto Toyonari
Research Institute For Advanced Science And Technology Osaka Prefecture University
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Miura Yoshio
Department Of Applied Physics
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Miura Yuichi
Department Of Physics Faculty Of Science Kanazawa University:institute For Solid State Physics Unive
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Sugimoto T
Toyota Motor Corporation
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DINO Wison
Department of Applied Physics, Osaka University
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Kasai Hideaki
Department Of Applied Physics Faculty Of Engineering Osaka University
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Kasai Haruo
Department Of Electronics Chiba University
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Nakanishi Hiroshi
Department Of Electronic Engineering Faculty Of Engineering Yamanashi University:(present Address) Sanken Electric Co. Ltd.
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Nakanishi Hiroshi
Department Of Biological Science And Technology Tokyo University Of Science
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Dino Wilson
Department of Applied Physics, Osaka University
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Nakanishi Hiroshi
Department of Applied Physics, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871, Japan
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