Quantum ChemicaLInvestigation of Silicon-sulfur Clusters[(SiS2)nS]-(n=1～4)

Chem. J. Chinese Universities ›› 2001, Vol. 22 ›› Issue (8): 1355.

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Quantum ChemicaLInvestigation of Silicon-sulfur Clusters[(SiS₂)_nS]^-(n=1～4)

WANG SU-Fan^1,2, FENG Ji-Kang¹, SUN Chia-Chung¹, LIU Peng², GAO Zhen², KONG Fan-Ao²

1. State Key Laboratory of Theoreticaland Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
2. State Key Laboratory of Molecular Reaction Dynamics, Instituteof Chemistry, Chinese Academyof Sciences, Beijing 100080, China

Received:2000-06-15 Online:2001-08-24 Published:2001-08-24

Abstract

Abstract: 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/63-1+-G^{^*}). The effects of polarization functions and electron correlation are includeDIn 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.

Key words: Silicon sulfur clusters, Geometry, Electronic structure, Vibrational spectrum

CLC Number:

O641

TrendMD:

WANG SU-Fan, FENG Ji-Kang, SUN Chia-Chung, LIU Peng, GAO Zhen, KONG Fan-Ao . Quantum ChemicaLInvestigation of Silicon-sulfur Clusters[(SiS₂)_nS]^-(n=1～4)[J]. Chem. J. Chinese Universities, 2001, 22(8): 1355.

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Quantum ChemicaLInvestigation of Silicon-sulfur Clusters[(SiS₂)_nS]^-(n=1～4)

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