ICCAS OpenIR
Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)
Wang, SF; Feng, JK; Sun, CC; Liu, P; Gao, Z; Kong, FA
2001-08-01
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
ISSN0251-0790
Volume22Issue:8Pages:1355-1358
AbstractThe possible geometrical structures and relative stability of silicon-sulfur clusters [(SiS2)(n)S](-)(n=1-4) are explored by means of density functional theory (DFT) quantum chemical calculations (B3LYP / 6-31 + G*). The effects of polarization functions and electron correlation are included in these calculations. The electronic structure and vibrational spectrum of the most stable geometrical structure of [(SiS2)(n)S](-) are analyzed by the same method. As the result, the regularity of the [(SiS2)(n)S](-) cluster growing is obtained, and the calculation can be used to predict the mechanism of the [(SiS2)(n)S](-) cluster forming.
KeywordSilicon-sulfur Clusters Geometry Electronic Structure Vibrational Spectrum
Indexed BySCI
Language英语
WOS IDWOS:000170638100021
PublisherHIGHER EDUCATION PRESS
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/77054
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. Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2001,22(8):1355-1358.
APA Wang, SF,Feng, JK,Sun, CC,Liu, P,Gao, Z,&Kong, FA.(2001).Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4).CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,22(8),1355-1358.
MLA Wang, SF,et al."Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 22.8(2001):1355-1358.
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