Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS2)n- (n=1—5)

Chem. J. Chinese Universities ›› 2000, Vol. 21 ›› Issue (8): 1273.

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Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS₂)_n^- (n=1—5)

WANG Su-Fan¹, FENG Ji-Kang¹, LIU Jian-Jun¹, SUN Chia-Chung¹, LIU Peng², GAO Zhen², KONG Fan-Ao²

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

Received:1999-06-15 Online:2000-08-24 Published:2000-08-24

Abstract

Abstract: The initial geometrical structures and relative stability of silicon-sulfur clusters(SiS₂)_n^-(n=1—5) are explored by means of density functional theory(DFT) quantum chemical calculations. The effects of polarization functions, diffuse functions and electron correlation are included in those calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS₂)_n^- are analyzed by the same method. As the result, the regularity of the (SiS₂)_n^- clusters growing is obtained, and the calculated results can be used to predict the formation mechanism of the (SiS₂)_n^- clusters.

Key words: Silicon-sulfur Clusters, Geometry, Electronic structure, Vibrational spectrum

CLC Number:

O64.12

TrendMD:

WANG Su-Fan, FENG Ji-Kang, LIU Jian-Jun, SUN Chia-Chung, LIU Peng, GAO Zhen, KONG Fan-Ao . Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS₂)_n^- (n=1—5)[J]. Chem. J. Chinese Universities, 2000, 21(8): 1273.

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Quantum Chemical Study of Structures and Vibrational Spectra on Silicon-sulfur Clusters(SiS₂)_n^- (n=1—5)

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