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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 |
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. |
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