ICCAS OpenIR
Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6)
Wang, SF; Feng, JK; Sun, CC; Liu, P; Gao, Z; Kong, FA
2001-02-05
Source PublicationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN0020-7608
Volume81Issue:4Pages:280-290
AbstractThe possible geometrical structures and relative stability of silicon-sulfur clusters (SiS2) (n = 1-6) are explored by means of density functional theory (DFT) quantum chemical calculations. We also compare DET with second-order Moller-Plesset (MP2) and Hartree-Fock (HF) methods. The effects of polarization functions, diffuse functions, and electron correlation are included in MP2 and B3LYP quantum chemical calculations, and B3LYP is effective in larger cluster structure optimization, so we can conclude that the DFT approach is useful in establishing trends. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2)(n)(-) are analyzed by B3LYP. As a result, the regularity of the (SiS2)(n)(-) cluster growing is obtained, and the calculation may predict the formation mechanism of the (SiS2)(n)(-) cluster. (C) 2001 John Wiley & Sons, Inc.
KeywordSilicon-sulfur Clusters Geometry Electronic Structure Vibrational Spectra
Indexed BySCI
Language英语
WOS IDWOS:000166439200005
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/76932
Collection中国科学院化学研究所
Corresponding AuthorFeng, JK
Affiliation1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Wang, SF,Feng, JK,Sun, CC,et al. Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6)[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2001,81(4):280-290.
APA Wang, SF,Feng, JK,Sun, CC,Liu, P,Gao, Z,&Kong, FA.(2001).Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6).INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,81(4),280-290.
MLA Wang, SF,et al."Theoretical study of silicon-sulfur clusters (SiS2)(n)(-) (n=1-6)".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 81.4(2001):280-290.
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