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

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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 ; Liu Yongjun,Li Menghua, Suo Yourui.Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface. SURFACE SCIENCE,2006,600(24):1117-1122
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.
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/55856
专题	中国科学院西北高原生物研究所
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, Liu Yongjun,Li Menghua, Suo Yourui.Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface. SURFACE SCIENCE,2006,600(24):1117-1122,2006.
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.
MLA	Liu, Yongjun,et al."Theoretical study of interaction between atoms of Au, Ag, Cu and clean Si(111) surface".SURFACE SCIENCE (2006).