Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface

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	Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface
	Sheng Yong-Li ; Li Meng-Hua ; Wang Zhi-Guo ; Liu Yong-Jun
	2008
发表期刊	CHINESE JOURNAL OF STRUCTURAL CHEMISTRY ; Sheng YongLi, Li MengHua, Wang ZhiGuo, Liu YongJun.Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2008,27(3):326-334
摘要	In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.; In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/30347
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	Sheng Yong-Li,Li Meng-Hua,Wang Zhi-Guo,et al. Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, Sheng YongLi, Li MengHua, Wang ZhiGuo, Liu YongJun.Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2008,27(3):326-334,2008.
APA	Sheng Yong-Li,Li Meng-Hua,Wang Zhi-Guo,&Liu Yong-Jun.(2008).Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY.
MLA	Sheng Yong-Li,et al."Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY (2008).