Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface

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	Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface
	Liu, Yongjun ; Liu, Ying ; Wang, Honglun ; Suo, Yourui
	2007-03-01
发表期刊	SURFACE SCIENCE
摘要	To model the adsorption of Au+ cation in aqueous solution on the semiconductor surface, the interactions of Au+ and hydrated Au+ cations with clean Si(111) surface were investigated by using hybrid density functional theory (B3LYP) and Moller-Plesset second-order perturbation (MP2) methods. Si(111) surface was described with Si7H11, Si11H17 and Si22H21 clusters. The effect of the basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Au+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Au+ cations and the semiconductor surface. The bonding nature of the chemical adsorption of Au+ to Si surface can be classified as partial covalent as well as ionic bonding. As the number of water molecules increases, the water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Au+ cation. The Au+ cation in aqueous solution will safely attach to the clean Si(111) surface. (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/363003/23024
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,Liu, Ying,Wang, Honglun,et al. Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface[J]. SURFACE SCIENCE,2007.
APA	Liu, Yongjun,Liu, Ying,Wang, Honglun,&Suo, Yourui.(2007).Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface.SURFACE SCIENCE.
MLA	Liu, Yongjun,et al."Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface".SURFACE SCIENCE (2007).