Adsorption of O on Mo(110) surface from first-principles calculation
文献类型：期刊论文
| 作者 | Y. G. Zhou ; X. T. Zu ; J. L. Nie ; F. Gao |
| 刊名 | European Physical Journal B
 |
| 出版日期 | 2009 |
| 卷号 | 67期号:1页码:27-34 |
| 关键词 | low-temperature adsorption oxygen-adsorption ab-initio plane mo pseudopotentials p(2x2)o/mo(110) electron elements phonons |
| ISSN号 | 1434-6028 |
| 中文摘要 | First-principles calculations based on density functional theory (DFT) have been performed to study O adsorption in on-surface and subsurface sites. For different coverages, hollow site is found to be the most stable on-surface adsorption site. For the subsurface adsorption at the bare Mo surface, the adsorption energies are found to be higher than those at the on-surface sites, suggesting that these sites are less stable. However, the presence of preadsorbed O overlayer enhances the binding energy of subsurface adsorption, particularly for the adsorption of O at octahedral site. Further, vibrational frequencies, work-function and density of states are presented for O adsorption in on-surface sites. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32624]  |
| 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. Adsorption of O on Mo(110) surface from first-principles calculation[J]. European Physical Journal B,2009,67(1):27-34. |
| APA | Y. G. Zhou,X. T. Zu,J. L. Nie,&F. Gao.(2009).Adsorption of O on Mo(110) surface from first-principles calculation.European Physical Journal B,67(1),27-34. |
| MLA | Y. G. Zhou,et al."Adsorption of O on Mo(110) surface from first-principles calculation".European Physical Journal B 67.1(2009):27-34. |
入库方式： OAI收割
来源：金属研究所
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