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题名: Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)
作者: Wang, SF;  Feng, JK;  Sun, CC;  Liu, P;  Gao, Z;  Kong, FA
关键词: silicon-sulfur clusters ;  geometry ;  electronic structure ;  vibrational spectrum
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2001-08-01
卷: 22, 期:8, 页:1355-1358
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The 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.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MOLECULAR CALCULATIONS ;  STABILITIES ;  SPECTRA
语种: 英语
WOS记录号: WOS:000170638100021
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138881
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.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:
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.
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