Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface
文献类型：期刊论文
| 作者 | Sheng Yong-Li1,3; Li Meng-Hua1; Wang Zhi-Guo2; Liu Yong-Jun1,2 |
| 刊名 | chinese journal of structural chemistry
 |
| 出版日期 | 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. |
| WOS标题词 | science & technology ; physical sciences |
| 学科主题 | 生物科学 |
| 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 |
| 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. |
入库方式： OAI收割
来源：西北高原生物研究所
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