Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations | |
Lan, Jun-Qing1; Chen, Xiang-Rong1,3; Bai, Yu-Lin2; Zhu, Jun1 | |
刊名 | PHYSICA B-CONDENSED MATTER |
2010 | |
卷号 | 405期号:1页码:148-152 |
关键词 | Density-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters |
ISSN号 | 0921-4526 |
DOI | 10.1016/j.physb.2009.08.050 |
通讯作者 | Chen, Xiang-Rong(x.r.chen@tom.com) |
英文摘要 | 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. |
资助项目 | National Natural Science Foundation of China[10776022] ; China Academy of Engineering Physics[9140C6711010805] |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000273091800026 |
资助机构 | National Natural Science Foundation of China ; China Academy of Engineering Physics |
内容类型 | 期刊论文 |
源URL | [http://ir.imr.ac.cn/handle/321006/102720] |
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.Yibin Univ, Dept Sci & Technol Elect Informat, Yibin 644000, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
推荐引用方式 GB/T 7714 | Lan, Jun-Qing,Chen, Xiang-Rong,Bai, Yu-Lin,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 | Lan, Jun-Qing,Chen, Xiang-Rong,Bai, Yu-Lin,&Zhu, Jun.(2010).Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations.PHYSICA B-CONDENSED MATTER,405(1),148-152. |
MLA | Lan, Jun-Qing,et al."Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations".PHYSICA B-CONDENSED MATTER 405.1(2010):148-152. |
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