Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations

doi:10.1166/jctn.2011.1973

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	Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations
	Li, Zhe 1; Chen, Xiang-Rong 1,2; Lan, Jun-Qing 1; Bai, Yu-Lin 3
刊名	JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
	2011-12-01
卷号	8 期号:12 页码:2423-2428
关键词	Pseudopotential Density-Functional Theory Langevin Molecular Dynamics Annealing Technique Time-Dependent Local Density-Functional Formalism Silicon Cluster
ISSN号	1546-1955
DOI	10.1166/jctn.2011.1973
通讯作者	Chen, Xiang-Rong()
英文摘要	Using a finite-difference pseudopotential density-functional theory in real space and Langevin molecular dynamics annealing technique, we perform calculations to determine the ground-state structure of the silicon cluster Si-9. It is found that the ground-state structure of Si9 cluster is a distorted capped hexahedron shape with C-s symmetry. And then, we implement the linear response theory within the time-dependent local density-functional formalism (TDLDA) to calculate the corresponding optical absorption spectrum. The spectral feature may help to identify isomers and can be used for comparison against future experimental investigations.
资助项目	National Natural Science Foundation of China[11174214] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080]
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
语种	英语
出版者	AMER SCIENTIFIC PUBLISHERS
WOS记录号	WOS:000301081300004
资助机构	National Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103522]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, Xiang-Rong
作者单位	1.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
推荐引用方式 GB/T 7714	Li, Zhe,Chen, Xiang-Rong,Lan, Jun-Qing,et al. Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations[J]. JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,2011,8(12):2423-2428.
APA	Li, Zhe,Chen, Xiang-Rong,Lan, Jun-Qing,&Bai, Yu-Lin.(2011).Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations.JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE,8(12),2423-2428.
MLA	Li, Zhe,et al."Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations".JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE 8.12(2011):2423-2428.