Coverage-dependent absorption of atomic hydrogen into the sub-surface of Cu(111) studied by density-functional-theory calculations

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题名:	Coverage-dependent absorption of atomic hydrogen into the sub-surface of Cu(111) studied by density-functional-theory calculations
作者:	Luo,MF;Hu,GR
贡献者:	物理研究所
关键词:	INITIO MOLECULAR-DYNAMICS;TOTAL-ENERGY CALCULATIONS;WAVE BASIS-SET;CHEMISORBED HYDROGEN;METAL-SURFACES;H-ATOMS;ADSORPTION;TRANSITION;ABSTRACTION;PD(111)
日期:	2009
上传时间:	2010-07-08 13:59:15 (UTC+8)
出版者:	中央大學
摘要:	With density-functional-theory calculations, we have studied coverage-dependent absorption of H atoms into the sub-surface below a face-centered-cubic (fcc) hollow site of Cu(111). Both frozen and relaxed surface lattices were considered when the atomic H migrated from the surface to the sub-surface. The potential energy curve for the absorbing H shows that the surface site is in general favored over the sub-surface site, and this trend varies little with the H coverage (0.11-0.67 ML). If the hexagonal-dose-packed (hcp) hollow sites immediately vicinal to the absorbing H are pre-adsorbed with other H atoms, the surface adsorption potential is greatly increased, because of the repulsive H-H interaction, to a value near, or even greater than, the sub-surface absorption potential; when two or three H atoms (on the hcp sites) are beside the absorbing H, the energy barrier for the sub-surface absorption is decreased, whereas that for diffusion from the sub-surface to the surface is enhanced. These results indicate that, on an H-saturated Cu(111) surface (0.67 ML), the sub-surface sites below the fcc sites with two or three neighboring H atoms can trap the sub-surface H. (C) 2009 Elsevier B.V. All rights reserved.
關聯:	SURFACE SCIENCE
显示于类别:	[物理研究所] 期刊論文

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