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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
卷号601期号:5页码:1265-1270
文章类型Article
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.
关键词Silicon Surface Gold Water Ion-solid Interaction Adsorption Density Functional Calculations Ab Initio Quantum Chemical Method And Calculations
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]AB-INITIO ; 2ND-HARMONIC GENERATION ; ELECTROLESS DEPOSITION ; GOLD ; GROWTH ; INTERFACE ; SILICON ; FILMS ; NA+
收录类别SCI
语种英语
WOS研究方向Chemistry ; Physics
WOS类目Chemistry, Physical ; Physics, Condensed Matter
WOS记录号WOS:000245065100014
引用统计
被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://210.75.249.4/handle/363003/6868
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.Qufu Normal Univ, Coll Chem Sci, Qufu 273165, Shandong, Peoples R China
3.Chinese Acad Sci, Northwest Inst Plateau Biol, Xining 810001, Peoples R China
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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,2007,601(5):1265-1270.
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,601(5),1265-1270.
MLA Liu, Yongjun,et al."Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface".SURFACE SCIENCE 601.5(2007):1265-1270.
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