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

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	Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations
	J. Q. Lan; X. R. Chen; Y. L. Bai; J. Zhu
	2010
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	405 期号:1 页码:148-152
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.
部门归属	[lan, jun-qing; chen, xiang-rong; zhu, jun] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [chen, xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [bai, yu-lin] yibin univ, dept sci & technol elect informat, yibin 644000, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;x.r.chen@tom.com
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
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31190
专题	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.