First-principles study of sulfur adsorption on Mo(110)
文献类型：期刊论文
| 作者 | Y. G. Zhou ; X. T. Zu ; J. L. Nie ; H. Y. Xiao |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2008 |
| 卷号 | 353期号:1-3页码:109-114 |
| 关键词 | augmented-wave method ab-initio ultrasoft pseudopotentials surfaces mo elements metals cr |
| ISSN号 | 0301-0104 |
| 中文摘要 | The adsorption of adatom sulfur on the Mo(1 1 0) surface is studied using projector-augmented-wave method based on density-functional theory. It is confirmed that S energetically favors the hollow site for both p(2 x 2) and c(2 x 2) phases. The optimized geometries are in reasonable agreement with other theoretical and experimental results. Then based on the most preferred site, we investigate the work-function change, vibrational frequencies and density of states. (C) 2008 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33399]  |
| 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 | Y. G. Zhou,X. T. Zu,J. L. Nie,et al. First-principles study of sulfur adsorption on Mo(110)[J]. Chemical Physics,2008,353(1-3):109-114. |
| APA | Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2008).First-principles study of sulfur adsorption on Mo(110).Chemical Physics,353(1-3),109-114. |
| MLA | Y. G. Zhou,et al."First-principles study of sulfur adsorption on Mo(110)".Chemical Physics 353.1-3(2008):109-114. |
入库方式： OAI收割
来源：金属研究所
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