Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters
文献类型：期刊论文
| 作者 | Wen Jun-Qing1; Xu Wei-Feng1; Liu Ke-Yang1; Chen Guo-Xiang1; Wen Zhen-Yi2 |
| 刊名 | CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
 |
| 出版日期 | 2015-10-01 |
| 卷号 | 34页码:1487-1495 |
| 关键词 | density functional theory AgnH2S (n=1 similar to 10) clusters structures stabilities |
| ISSN号 | 0254-5861 |
| 英文摘要 | The stable structures and stabilities of AgnH2S (n = 1 similar to 10) clusters have been calculated using the B3P86-DFT method. The results predicate that the stable geometries of AgnH2S clusters can be got by directly adding the H2S molecule on different sites of Ag-n clusters. Ag-n clusters would like to bond with sulfur atom and the H2S molecules are partial to adsorb at the top site in the clusters. After adsorption, the structures of Ag-n clusters and H2S molecule keep the original structures except Ag-9. The binding energy of AgnH2S is distinctly larger than that of pure Ag-n clusters. The second difference in energy and the HOMO and LUMO gaps of Ag-n and AgnH2S exhibit an obvious odd-even oscillation, which demonstrate that the stabilities of even-numbered silver clusters are relatively more stable than the neighboring odd-numbered silver clusters. Mulliken population analysis shows that charges always transfer from the H2S molecule to Ag-n clusters in all clusters. |
| WOS关键词 | SILVER CLUSTERS ; AU ; AG ; STABILITY ; COMPLEXES ; SULFIDE ; H2S ; CU |
| 资助项目 | National Natural Science Foundation of China[11247229] ; National Natural Science Foundation of China[11304246] ; Scientific Research Program Fund by Shaanxi Provincial Education Department[2013JK0629] ; Natural Science Basic Research Plan in Shaanxi Province of China[2014JQ6206] ; Innovation and Entrepreneurship Training Project of Provincial College Students |
| WOS研究方向 | Chemistry ; Crystallography |
| 语种 | 英语 |
| WOS记录号 | WOS:000364610700003 |
| 出版者 | CHINESE JOURNAL STRUCTURAL CHEMISTRY |
| 资助机构 | National Natural Science Foundation of China ; Scientific Research Program Fund by Shaanxi Provincial Education Department ; Natural Science Basic Research Plan in Shaanxi Province of China ; Innovation and Entrepreneurship Training Project of Provincial College Students |
| 源URL | [http://119.78.100.186/handle/113462/40968]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen Jun-Qing |
| 作者单位 | 1.Xian Shiyou Univ, Coll Sci, Xian 710065, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wen Jun-Qing,Xu Wei-Feng,Liu Ke-Yang,et al. Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters[J]. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,2015,34:1487-1495. |
| APA | Wen Jun-Qing,Xu Wei-Feng,Liu Ke-Yang,Chen Guo-Xiang,&Wen Zhen-Yi.(2015).Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters.CHINESE JOURNAL OF STRUCTURAL CHEMISTRY,34,1487-1495. |
| MLA | Wen Jun-Qing,et al."Quantum Chemical Study of Geometric Structures and Properties for AgnH2S (n=1 similar to 10) Clusters".CHINESE JOURNAL OF STRUCTURAL CHEMISTRY 34(2015):1487-1495. |
入库方式： OAI收割
来源：近代物理研究所
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