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Structures and absorption spectra of sulfur cluster S-9 via first-principles calculations
Lan, Jun-Qing1; Chen, Xiang-Rong1,2; Bai, Yu-Lin3; Zhu, Jun1
Corresponding AuthorChen, Xiang-Rong(x.r.chen@tom.com)
2010
Source PublicationPHYSICA B-CONDENSED MATTER
ISSN0921-4526
Volume405Issue:1Pages:148-152
AbstractWe 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.
KeywordDensity-functional theory Langevin molecular dynamics Annealing technique Sulfur clusters
Funding OrganizationNational Natural Science Foundation of China ; China Academy of Engineering Physics
DOI10.1016/j.physb.2009.08.050
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10776022] ; China Academy of Engineering Physics[9140C6711010805]
WOS Research AreaPhysics
WOS SubjectPhysics, Condensed Matter
WOS IDWOS:000273091800026
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102722
Collection中国科学院金属研究所
Corresponding AuthorChen, Xiang-Rong
Affiliation1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
3.Yibin Univ, Dept Sci & Technol Elect Informat, Yibin 644000, Peoples R China
Recommended Citation
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.
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