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

	Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface
	Sheng Yong-Li 1,3; Li Meng-Hua 1; Wang Zhi-Guo 2; Liu Yong-Jun 1,2
刊名	chinese journal of structural chemistry
	2008
卷号	27 期号:3 页码:326-334
关键词	silicon surface silver water ion-solid interaction adsorption density functional calculations
合作状况	其它
中文摘要	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.
英文摘要	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.
学科主题	生物科学
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, inorganic & nuclear ; crystallography
研究领域[WOS]	chemistry ; crystallography
关键词[WOS]	x root-3-ag surface ; optical 2nd-harmonic generation ; ab-initio ; growth ; temperature ; molecules ; dynamics ; islands ; si(001) ; atoms
收录类别	SCI
语种	英语
WOS记录号	WOS:000254484400014
公开日期	2009-12-04
内容类型	期刊论文
源URL	[http://ir.nwipb.ac.cn/handle/363003/1223]
专题	西北高原生物研究所_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, Qinghai, Peoples R China 3.Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Shandong, Peoples R China
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,2008,27(3):326-334.
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,27(3),326-334.
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 27.3(2008):326-334.