Quantum chemical investigation of silicon-sulfur clusters [(SiS2)(n)S](-) (n=1-4)

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	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
刊名	CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
	2001-08-01
卷号	22 期号:8 页码:1355-1358
关键词	Silicon-sulfur Clusters Geometry Electronic Structure Vibrational Spectrum
ISSN号	0251-0790
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.
语种	英语
出版者	HIGHER EDUCATION PRESS
WOS记录号	WOS:000170638100021
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/77053]
专题	中国科学院化学研究所
通讯作者	Feng, JK
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
推荐引用方式 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.