First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)
文献类型：期刊论文
| 作者 | X. R. Chen ; Y. Cheng ; X. L. Zhou ; Y. L. Bai ; J. Zhu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2004 |
| 卷号 | 351期号:1-2页码:197-203 |
| 关键词 | Pseudopotential density-functional theory Langevin molecular dynamics annealing technique sulfur clusters langevin molecular-dynamics ab-initio electronic-structure liquid sulfur ci method silicon pseudopotentials cycloheptasulfur spectroscopy |
| ISSN号 | 0921-4526 |
| 中文摘要 | A finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique are applied to determine the ground state structure of sulfur cluster S(7) and the corresponding optical absorption spectra from a linear response method within the adiabatic time-dependent local density approximation. It is found that the ground state structure of sulfur cluster S(7) belongs to a chair structure with C(s) symmetry and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. (C) 2004 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35330]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | X. R. Chen,Y. Cheng,X. L. Zhou,et al. First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)[J]. Physica B-Condensed Matter,2004,351(1-2):197-203. |
| APA | X. R. Chen,Y. Cheng,X. L. Zhou,Y. L. Bai,&J. Zhu.(2004).First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7).Physica B-Condensed Matter,351(1-2),197-203. |
| MLA | X. R. Chen,et al."First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)".Physica B-Condensed Matter 351.1-2(2004):197-203. |
入库方式： OAI收割
来源：金属研究所
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