Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface

	Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface
	Liu, Yongjun ; Li, Menghua ; Suo, Yourui
刊名	surface science
	2006-12-15
卷号	600 期号:24 页码:5117-5122
关键词	silicon gold silver copper adsorption atom-solid interactions density functional calculations
合作状况	其它
中文摘要	to evaluate the interactions between the atoms of an, ag and cu and clean si(111) surface, two types of silicon clusters si4h7 and si16h20 together with their metal complexes were studied by using hybrid (u)b3lyp density functional theory method. optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different adsorption sites are large (ranging from similar to 1.2 to 2.6 ev depend on the metal atoms and adsorption sites), suggesting a strong interaction between metal atom and silicon surface; (2) the most favorable adsorption site is the on top (t) site. mulliken population analysis indicated that in the system of on top (t) site, a covalent bond is formed between metal atom and dangling bond of surface si atom. (c) 2006 elsevier b.v. all rights reserved.
英文摘要	to evaluate the interactions between the atoms of an, ag and cu and clean si(111) surface, two types of silicon clusters si(4)h(7) and si(16)h(20) together with their metal complexes were studied by using hybrid (u)b3lyp density functional theory method. optimized geometries and energies on different adsorption sites indicate that: (1) the binding energies at different adsorption sites are large (ranging from similar to 1.2 to 2.6 ev depend on the metal atoms and adsorption sites), suggesting a strong interaction between metal atom and silicon surface; (2) the most favorable adsorption site is the on top (t) site. mulliken population analysis indicated that in the system of on top (t) site, a covalent bond is formed between metal atom and dangling bond of surface si atom. (c) 2006 elsevier b.v. all rights reserved.
学科主题	生物科学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, condensed matter
研究领域[WOS]	chemistry ; physics
关键词[WOS]	electronic-structures ; metal atoms ; uhv-rem ; interface ; films ; gold ; adsorption ; silicon ; density ; growth
收录类别	SCI
语种	英语
WOS记录号	WOS:000243248100005
公开日期	2009-12-08
内容类型	期刊论文
源URL	[http://ir.nwipb.ac.cn/handle/363003/1300]
专题	西北高原生物研究所_中国科学院西北高原生物研究所
作者单位	1.Shandong Univ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Peoples R China
推荐引用方式 GB/T 7714	Liu, Yongjun,Li, Menghua,Suo, Yourui. Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface[J]. surface science,2006,600(24):5117-5122.
APA	Liu, Yongjun,Li, Menghua,&Suo, Yourui.(2006).Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface.surface science,600(24),5117-5122.
MLA	Liu, Yongjun,et al."Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface".surface science 600.24(2006):5117-5122.