Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations
文献类型：期刊论文
| 作者 | J. Q. Lan ; X. R. Chen ; Y. L. Bai ; J. Zhu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2010 |
| 卷号 | 405期号:1页码:148-152 |
| 关键词 | Density-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters local-density approximation electron-gas ab-initio ci method time pseudopotentials spectroscopy molecules |
| ISSN号 | 0921-4526 |
| 中文摘要 | We have applied a finite-difference pseudopotential density-functional theory in real space with Langevin molecular dynamics annealing technique to determine the ground state structure of S(9) cluster, and a linear response method within the adiabatic time-dependent density-functional theory (TDDFT) with the local density approximation (TDLDA) to calculate the optical absorption spectra. It is found that the ground state structure of sulfur cluster S(9) belongs to C(2) symmetry structure. It seems that our ground state structures of S(9) are more stable than other theoretical results. Our results show that the calculated ground state structures of S(9) cluster are hardly dependent on the initial structure of S(9) cluster. The calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. (C) 2009 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31190]  |
| 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 | J. Q. Lan,X. R. Chen,Y. L. Bai,et al. Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations[J]. Physica B-Condensed Matter,2010,405(1):148-152. |
| APA | J. Q. Lan,X. R. Chen,Y. L. Bai,&J. Zhu.(2010).Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations.Physica B-Condensed Matter,405(1),148-152. |
| MLA | J. Q. Lan,et al."Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations".Physica B-Condensed Matter 405.1(2010):148-152. |
入库方式： OAI收割
来源：金属研究所
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