Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations
文献类型：期刊论文
| 作者 | Li, Zhe1; Chen, Xiang-Rong1,2; Lan, Jun-Qing1; Bai, Yu-Lin3 |
| 刊名 | JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
 |
| 出版日期 | 2011-12-01 |
| 卷号 | 8期号:12页码:2423-2428 |
| 关键词 | Pseudopotential Density-Functional Theory Langevin Molecular Dynamics Annealing Technique Time-Dependent Local Density-Functional Formalism Silicon Cluster |
| ISSN号 | 1546-1955 |
| DOI | 10.1166/jctn.2011.1973 |
| 通讯作者 | Chen, Xiang-Rong() |
| 英文摘要 | Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique, we perform calculations to determine the ground-state structure of the silicon cluster Si-9. It is found that the ground-state structure of Si9 cluster is a distorted capped hexahedron shape with C-s symmetry. And then, we implement the linear response theory within the time-dependent local density-functional formalism (TDLDA) to calculate the corresponding optical absorption spectrum. The spectral feature may help to identify isomers and can be used for comparison against future experimental investigations. |
| 资助项目 | National Natural Science Foundation of China[11174214] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000301081300004 |
| 出版者 | AMER SCIENTIFIC PUBLISHERS |
| 资助机构 | National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education |
| 源URL | [http://ir.imr.ac.cn/handle/321006/103522]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, Xiang-Rong |
| 作者单位 | 1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Yibin Univ, Dept Sci & Technol Elect Informat, Yibin 644000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Zhe,Chen, Xiang-Rong,Lan, Jun-Qing,et al. Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations[J]. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,2011,8(12):2423-2428. |
| APA | Li, Zhe,Chen, Xiang-Rong,Lan, Jun-Qing,&Bai, Yu-Lin.(2011).Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations.JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,8(12),2423-2428. |
| MLA | Li, Zhe,et al."Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations".JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 8.12(2011):2423-2428. |
入库方式： OAI收割
来源：金属研究所
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