| Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations | |
| Lan, Jun-Qing1; Chen, Xiang-Rong1,2; Bai, Yu-Lin3; Zhu, Jun1 | |
| Corresponding Author | Chen, Xiang-Rong(x.r.chen@tom.com) |
| 2010 | |
| Source Publication | PHYSICA B-CONDENSED MATTER
 |
| ISSN | 0921-4526 |
| Volume | 405Issue:1Pages:148-152 |
| Abstract | 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. |
| Keyword | Density-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters |
| Funding Organization | National Natural Science Foundation of China ; China Academy of Engineering Physics |
| DOI | 10.1016/j.physb.2009.08.050 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Natural Science Foundation of China[10776022] ; China Academy of Engineering Physics[9140C6711010805] |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| WOS ID | WOS:000273091800026 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/102721 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, Xiang-Rong |
| Affiliation | 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 |
| Recommended Citation 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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