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Title: Theoretical study of the migration of the hydrogen atom adsorbed on aluminum nanowire
Authors: Fukushima, Akinori
Hirai, Kosuke
Senami, Masato  kyouindb  KAKEN_id
Tachibana, Akitomo  kyouindb  KAKEN_id
Author's alias: 立花, 明知
Keywords: Quantum energy density
Aluminum nanowire
Behavior of a hydrogen atom
Zero-point vibrational energy
Issue Date: Sep-2010
Publisher: Elsevier B.V.
Journal title: Surface Science
Volume: 604
Issue: 19-20
Start page: 1718
End page: 1726
Abstract: We study the behavior of a hydrogen atom adsorbed on aluminum nanowire based on density functional theory. In this study, we focus on the electronic structure, potential energy surface (PES), and quantum mechanical effects on hydrogen and deuterium atoms. The activation energy of the diffusion of a hydrogen atom to the axis direction is derived as 0.19 eV from PES calculations. The probability density, which is calculated by including quantum effects, is localized on an aluminum top site in both cases of hydrogen and deuterium atoms of the ground state. In addition, some excited states are distributed between aluminum atoms on the surface of the nanowire. The energy difference between the ground state and these excited states are below 0.1 eV, which is much smaller than the activation energy of PES calculations. Thus using these excited states, hydrogen and deuterium atoms may move to the axial direction easily. We also discuss the electronic structure of the nanowire surface using quantum energy density defined by one of the authors.
Rights: © 2010 Elsevier B.V.
この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。This is not the published version. Please cite only the published version.
URI: http://hdl.handle.net/2433/131757
DOI(Published Version): 10.1016/j.susc.2010.06.021
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