Adsorption of O on Mo(110) surface from first-principles calculation

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	Adsorption of O on Mo(110) surface from first-principles calculation
	Y. G. Zhou; X. T. Zu; J. L. Nie; F. Gao
	2009
发表期刊	European Physical Journal B
ISSN	1434-6028
卷号	67 期号:1 页码:27-34
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.
部门归属	[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
关键词	Low-temperature Adsorption Oxygen-adsorption Ab-initio Plane Mo Pseudopotentials p(2x2)O/mo(110) Electron Elements Phonons
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WOS记录号	WOS:000263261400004
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32624
专题	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.