First Principles Studies for the Interaction of Hydrogen with a Li(100) Surface(Cross-disciplinary Physics and Related Areas of Science and Technology)
スポンサーリンク
概要
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We investigate the interaction of molecular/atomic hydrogen with the Li surface. We calculate the potential energy surfaces (PESs) for H_2 and the potential energy curves (PECs) for H at symmetric sites on a Li(100) surface within the density functional theory. The PESs results show the dependence of the energy barriers for H_2 dissociative adsorption and the stable adsorption sites for the dissociated H atoms on the H_2 center-of-mass (CM) position and the H_2 orientation relative to the surface. Also, reaction paths for the direct absorption of H_2 can be seen when the H_2 CM is directly above the bridge site of the Li(100) surface. Meanwhile, the PECs results indicate that the energy barriers for H absorption and the stable H adsorption sites depend on the H lateral position relative to the surface. A very low energy barrier was observed for H absorption on the bridge site of the surface. Finally, we present a practical explanation of the PESs' and PECs' dependence on the H_2 position and orientation relative to the surface from the interaction between the electrons of hydrogen and of the substrate atoms, as well as from the lattice structure of the substrate.
- 社団法人日本物理学会の論文
- 2005-01-15
著者
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Dino W.
Center For The Promotion Of Research On Nanoscience And Nanotechnology Osaka University
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Nakanishi H.
Department of Precision Science & Thclmalogy and Applied Physics, Osaka University
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Kasai H.
Department of Precision Science & Thclmalogy and Applied Physics, Osaka University
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Kasai H.
阪大工
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Dino W.
Department of Physics, Osaka University
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Arboleda N.
Department of Applied Physics, Osaka University
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NOBUHARA K.
Department of Applied Physics, Osaka University
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Dino W.a.
Physics Department De La Salle University:department Of Physics Osaka University:center For The Prom
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Arboleda Jr.
Department Of Applied Physics Osaka University
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Arboleda N.
Department Of Applied Physics Osaka University
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Dino W.a.
Department Of Physics Osaka University:physics Department. De La Salle University:center For The Pro
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Diflo W.
Department Of Physics Osaka University:physics Department De La Salle University:center For Promotio
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Dino W.a.
Department Of Physics Osaka University:physics Department. De La Salle University:center For The Pro
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Dino W.a.
Department Of Physics Osaka University:physics Department. De La Salle University:center For The Pro
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Dino W.
Department Of Applied Physics Osaka University:japan Science And Technology Corporation:physics Depa
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Nobuhara K.
Department Of Applied Physics Osaka University
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Kasai H.
Department Of Applied Physics Osaka University
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Dino W.
Department of Apphed Physics. Osaka University:Institute of Industrial Science The University of Tokyo
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