| Adsorption of O on Mo(110) surface from first-principles calculation | |
| Y. G. Zhou; X. T. Zu; J. L. Nie; F. Gao | |
| 2009 | |
| Source Publication | European Physical Journal B
 |
| ISSN | 1434-6028 |
| Volume | 67Issue:1Pages:27-34 |
| Abstract | 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. |
| description.department | [zhou, y. g.; zu, x. t.; nie, j. l.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zu, x. t.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [gao, f.] pacific nw natl lab, richland, wa 99352 usa.;zhou, yg (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com |
| Keyword | Low-temperature Adsorption Oxygen-adsorption Ab-initio Plane Mo Pseudopotentials p(2x2)O/mo(110) Electron Elements Phonons |
| URL | 查看原文 |
| WOS ID | WOS:000263261400004 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/32624 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation 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. |
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