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

CORC > 金属研究所 > 中国科学院金属研究所

	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
刊名	Physica B-Condensed Matter
	2004
卷号	351 期号:1-2 页码:197-203
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
ISSN号	0921-4526
中文摘要	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.
原文出处	://WOS:000223439000030
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/35330]
专题	金属研究所_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.