Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface
文献类型：期刊论文
| 作者 | Liu, Yongjun; Wang, Zhiguo; Suo, Yourui |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2007-03-01 |
| 卷号 | 111期号:8页码:3427-3432 |
| 关键词 | OPTICAL 2ND-HARMONIC GENERATION ROOM-TEMPERATURE ADSORPTION SET SUPERPOSITION ERROR AB-INITIO ALKALI-METALS ELECTRONIC-PROPERTIES CLUSTERS COMPLEXES SODIUM LEVEL |
| 合作状况 | 其它 |
| 中文摘要 | to model the adsorption of na+ in aqueous solution on the semiconductor surface, the interactions of na+ and na+(h2o)(n) (n = 1-6) with a clean si(111) surface were investigated by using hybrid density functional theory (b3lyp) and moller-plesset second-order perturbation (mp2) methods. the si(111) surface was described with si8h12, si16h20, and si22h21 cluster models. the effect of the basis set superposition error (bsse) was taken into account by applying the counterpoise (cp) correction. the calculated results indicated that the interactions between the na+ cation and the dangling bonds of the si(111) surface are primarily electrostatic with partial orbital interactions. the magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. when water molecules are present, the interaction between the nal and si(i 11) surfaces weakens and the binding energy has the tendency to saturate. on a si22h21 cluster described surface, the optimized na+-surface distance for na+(h2o)(5) adsorbed at on-top site is 4.16 angstrom and the cp-corrected binding energy (mp2) is -35.4 kj/mol, implying a weakly adsorption of hydrated na+ cation on clean si(111) surface. |
| 英文摘要 | to model the adsorption of na+ in aqueous solution on the semiconductor surface, the interactions of na+ and na+(h2o)(n) (n = 1-6) with a clean si(111) surface were investigated by using hybrid density functional theory (b3lyp) and moller-plesset second-order perturbation (mp2) methods. the si(111) surface was described with si8h12, si16h20, and si22h21 cluster models. the effect of the basis set superposition error (bsse) was taken into account by applying the counterpoise (cp) correction. the calculated results indicated that the interactions between the na+ cation and the dangling bonds of the si(111) surface are primarily electrostatic with partial orbital interactions. the magnitude of the binding energies depends weakly on the adsorption sites and the size of the clusters. when water molecules are present, the interaction between the nal and si(i 11) surfaces weakens and the binding energy has the tendency to saturate. on a si22h21 cluster described surface, the optimized na+-surface distance for na+(h2o)(5) adsorbed at on-top site is 4.16 angstrom and the cp-corrected binding energy (mp2) is -35.4 kj/mol, implying a weakly adsorption of hydrated na+ cation on clean si(111) surface. |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 生物科学 |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | optical 2nd-harmonic generation ; room-temperature adsorption ; set superposition error ; ab-initio ; alkali-metals ; electronic-properties ; clusters ; complexes ; sodium ; level |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000245005900032 |
| 公开日期 | 2009-12-08 |
| 源URL | [http://ir.nwipb.ac.cn/handle/363003/1292]  |
| 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, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining 810001, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Yongjun,Wang, Zhiguo,Suo, Yourui. Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface[J]. journal of physical chemistry c,2007,111(8):3427-3432. |
| APA | Liu, Yongjun,Wang, Zhiguo,&Suo, Yourui.(2007).Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface.journal of physical chemistry c,111(8),3427-3432. |
| MLA | Liu, Yongjun,et al."Theoretical study on adsorption of Na+ and Na+(H2O)(n) (n=1-6) on a clean Si(111) surface".journal of physical chemistry c 111.8(2007):3427-3432. |
入库方式： OAI收割
来源：西北高原生物研究所
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