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| Theoretical Investigation on the Adsorption of Ag^＋ and Hydrated Ag^＋ Cations on Clean Si（111） Surface | |
| 引用本文： | 盛永丽,李梦华,王志国,刘永军.Theoretical Investigation on the Adsorption of Ag^＋ and Hydrated Ag^＋ Cations on Clean Si（111） Surface[J].结构化学,2008,27(3):326-334. |
| 作者姓名： | 盛永丽 李梦华 王志国 刘永军 |
| 作者单位： | School of Chemistry and Chemical Engineering Shandong University，School of Chemistry and Chemical Engineering，Shandong University，Northwest Institute of Plateau Biology，The Chinese Academy of Sciences，School of Chemistry and Chemical Engineering，Shandong University，Jinan，Shandong 250100 China School of Chemistry and Chemical Engineering，University of Jinan，Jinan Shandong 250022，China，Jinan，Shandong 250100 China，Xining，Qinghai 810001 China，Jinan，Shandong 250100 China Northwest Institute of Plateau Biology The Chinese Academy of Sciences Xining Qinghai 810001 China |
| 基金项目： | the Scientific Research Foundation for the Returned Overseas Chinese Scholars (State Education Ministry)，“Hundreds-Talent Program” of the Chinese Academy of Sciences |
| 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. |
| 关 键 词： | 银 含水化合物 硅 阳离子 |
Theoretical Investigation on the Adsorption of Ag+ and Hydrated Ag+ Cations on Clean Si(111)Surface |
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| SHENG Yong-Li,LI Meng-Hua,WANG Zhi-Guo,LIU Yong-Jun.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. | |
| Authors: | SHENG Yong-Li LI Meng-Hua WANG Zhi-Guo LIU Yong-Jun |
| Institution: | 1. School of Chemistry and Chemical Engineering Shandong University,Jinan,Shandong 250100,China;School of Chemistry and Chemical Engineering,University of Jinan,Jinan,Shandong 250022,China 2. School of Chemistry and Chemical Engineering Shandong University,Jinan,Shandong 250100,China 3. Northwest Institute of Plateau Biology,The Chinese Academy of Sciences,Xining,Qinghai 810001,China 4. School of Chemistry and Chemical Engineering Shandong University,Jinan,Shandong 250100,China;Northwest Institute of Plateau Biology,The Chinese Academy of Sciences,Xining,Qinghai 810001,China |
| Abstract: | 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(DMol3)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. |
| Keywords: | silicon surface silver water ion-solid interaction adsorption density functional calculations |
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