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

doi:10.1016/j.physb.2004.06.005

IMR OpenIR

	First-principles calculations for structures and absorption optical spectra of sulfur cluster S-7
	Chen, XR ; Cheng, Y ; Zhou, XL ; Bai, YL ; Zhu, J
通讯作者	Chen, XR(xrchen@126.com)
	2004-08-15
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.
关键词	Pseudopotential density-functional theory Langevin molecular dynamics annealing technique sulfur clusters
DOI	10.1016/j.physb.2004.06.005
收录类别	SCI
语种	英语
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000223439000030
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/80808
专题	中国科学院金属研究所
通讯作者	Chen, XR
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Sichuan Normal Univ, Dept Phys, Chengdu 610066, Peoples R China 3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 4.Dept Elect Informat Sci & Technol, Yibin 644000, Peoples R China
推荐引用方式 GB/T 7714	Chen, XR,Cheng, Y,Zhou, XL,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	Chen, XR,Cheng, Y,Zhou, XL,Bai, YL,&Zhu, J.(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	Chen, XR,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.