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Structures and Absorption Optical Spectra of Silicon Cluster Si-9 via First-Principles Calculations
Li, Zhe1; Chen, Xiang-Rong1,2; Lan, Jun-Qing1; Bai, Yu-Lin3
Corresponding AuthorChen, Xiang-Rong()
2011-12-01
Source PublicationJOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
ISSN1546-1955
Volume8Issue:12Pages:2423-2428
AbstractUsing 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.
KeywordPseudopotential Density-Functional Theory Langevin Molecular Dynamics Annealing Technique Time-Dependent Local Density-Functional Formalism Silicon Cluster
Funding OrganizationNational Natural Science Foundation of China ; Specialized Research Fund for the Doctoral Program of Higher Education
DOI10.1166/jctn.2011.1973
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[11174214] ; Specialized Research Fund for the Doctoral Program of Higher Education[20090181110080]
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS SubjectChemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS IDWOS:000301081300004
PublisherAMER SCIENTIFIC PUBLISHERS
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/103523
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
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.
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