Theoretical study on adsorption of Au+ and hydrated Au+ cations on clean Si(111) surface
文献类型：期刊论文
| 作者 | Liu, Yongjun; Liu, Ying; Wang, Honglun; Suo, Yourui |
| 刊名 | surface science
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 601期号:5页码:1265-1270 |
| 关键词 | silicon surface gold water ion-solid interaction adsorption density functional calculations ab initio quantum chemical method and calculations |
| 英文摘要 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, condensed matter |
| 研究领域[WOS] | chemistry ; physics |
| 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记录号 | WOS:000245065100014 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/6868]  |
| 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.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 |
| 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,2007,601(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. |
入库方式： OAI收割
来源：西北高原生物研究所
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