First-principles study of H adsorption on and absorption in Cu(111) surface
文献类型：期刊论文
| 作者 | J. L. Nie ; H. Y. Xiao ; X. T. Zu |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2006 |
| 卷号 | 321期号:1-2页码:48-54 |
| 关键词 | density functional theory calculations copper hydrogen subsurface energy-loss spectroscopy subsurface occupation atomic-hydrogen chemisorption pseudopotentials vibration dynamics pt(111) |
| ISSN号 | 0301-0104 |
| 中文摘要 | Periodic, self-consistent density functional theory calculations have been employed to investigate hydrogen adsorption on and absorption in Cu(111) surface. It turns out that subsurface site adsorption was not preferred below 1 ML coverage. This result does not support the observations reported by Lee and Plummer that subsurface site was preferred at high coverage (between 0.5 and 0.66 ML) [Surf. Sci. 498 (2002) 229]. The loss peak of 928 cm(-1) assigned to absorbed H at a subsurface site in their work has been attributed to asymmetric stretching mode for surface threefold hollow site adsorption, resulting from a reduced symmetry of adsorbed hydrogen from our calculations. (c) 2005 Elsevier B.V.. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34407]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. L. Nie,H. Y. Xiao,X. T. Zu. First-principles study of H adsorption on and absorption in Cu(111) surface[J]. Chemical Physics,2006,321(1-2):48-54. |
| APA | J. L. Nie,H. Y. Xiao,&X. T. Zu.(2006).First-principles study of H adsorption on and absorption in Cu(111) surface.Chemical Physics,321(1-2),48-54. |
| MLA | J. L. Nie,et al."First-principles study of H adsorption on and absorption in Cu(111) surface".Chemical Physics 321.1-2(2006):48-54. |
入库方式： OAI收割
来源：金属研究所
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