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Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface
Liu, Yongjun; Li, Menghua; Suo, Yourui
2006-12-15
发表期刊SURFACE SCIENCE
卷号600期号:24页码:5117-5122
文章类型Article
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.; 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.
关键词Silicon Gold Silver Copper Adsorption Atom-solid Interactions Density Functional Calculations
WOS标题词Science & Technology ; Physical Sciences
学科领域生物科学
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研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Condensed Matter
WOS记录号WOS:000243248100005
引用统计
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/1300
专题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
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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.
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