First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)

IMR OpenIR

	First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)
	X. R. Chen; Y. Cheng; X. L. Zhou; Y. L. Bai; J. Zhu
	2004
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	351 期号:1-2 页码:197-203
摘要	A finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique are applied to determine the ground state structure of sulfur cluster S(7) and the corresponding optical absorption spectra from a linear response method within the adiabatic time-dependent local density approximation. It is found that the ground state structure of sulfur cluster S(7) belongs to a chair structure with C(s) symmetry and the calculated spectra exhibit a variety of features that can be used for comparison against future experimental investigations. (C) 2004 Elsevier B.V. All rights reserved.
部门归属	sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. sichuan normal univ, dept phys, chengdu 610066, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. dept elect informat sci & technol, yibin 644000, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com
关键词	Pseudopotential Density-functional Theory Langevin Molecular Dynamics Annealing Technique Sulfur Clusters Langevin Molecular-dynamics Ab-initio Electronic-structure Liquid Sulfur Ci Method Silicon Pseudopotentials Cycloheptasulfur Spectroscopy
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/35330
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	X. R. Chen,Y. Cheng,X. L. Zhou,et al. First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)[J]. Physica B-Condensed Matter,2004,351(1-2):197-203.
APA	X. R. Chen,Y. Cheng,X. L. Zhou,Y. L. Bai,&J. Zhu.(2004).First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7).Physica B-Condensed Matter,351(1-2),197-203.
MLA	X. R. Chen,et al."First-principles calculations for structures and absorption optical spectra of sulfur cluster S(7)".Physica B-Condensed Matter 351.1-2(2004):197-203.