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Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface
Sheng Yong-Li1,3; Li Meng-Hua1; Wang Zhi-Guo2; Liu Yong-Jun1,2
2008
发表期刊CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
卷号27期号:3页码:326-334
文章类型Article
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.
关键词Silicon Surface Silver Water Ion-solid Interaction Adsorption Density Functional Calculations
WOS标题词Science & Technology ; Physical Sciences
学科领域生物科学
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研究方向Chemistry ; Crystallography
WOS类目Chemistry, Inorganic & Nuclear ; Crystallography
WOS记录号WOS:000254484400014
引用统计
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/1223
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, Qinghai, Peoples R China
3.Univ Jinan, Sch Chem & Chem Engn, Jinan 250022, Shandong, Peoples R China
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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.
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