Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations

doi:10.1016/j.physb.2009.08.050

CORC > 金属研究所 > 中国科学院金属研究所

	Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations
	Lan, Jun-Qing 2; Chen, Xiang-Rong 1,2; Bai, Yu-Lin 3; Zhu, Jun 2
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/321006/102719]
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.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, 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	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.