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Theoretical study of silicon–sulfur clusters (SiS2)n (n = 1–6)

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Abstract.

 The possible geometrical structures and relative stability of (SiS2) n (n=1–6) silicon–sulfur clusters are explored by means of density functional theory quantum chemical calculations. The effects of polarization functions and electron correlation are included in these calculations. The electronic structures and vibrational spectra of the most stable geometrical structures of (SiS2) n are analyzed by the same method. As a result, the regularity of the (SiS2) n cluster growth is obtained, and the calculation may used for predicting the formation mechanism of the (SiS2) n cluster.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China, , , , , , CN

    Su-Fan Wang, Ji-Kang Feng & Chia-Chung Sun

  2. State Key Laboratory of Molecular Reaction Dynamic, Institute of Chemistry, Chinese Academy of Science, Beijing 100080, China, , , , , , CN

    Peng Liu, Zhen Gao & Fan-Ao Kong

Authors
  1. Su-Fan Wang
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  2. Ji-Kang Feng
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  3. Chia-Chung Sun
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  4. Peng Liu
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  5. Zhen Gao
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  6. Fan-Ao Kong
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Received: 17 November 1999 / Accepted: 3 November 2000 / Published online: 3 May 2001

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Wang, SF., Feng, JK., Sun, CC. et al. Theoretical study of silicon–sulfur clusters (SiS2)n (n = 1–6). Theor Chem Acc 106, 163–170 (2001). https://doi.org/10.1007/s002140100249

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  • DOI: https://doi.org/10.1007/s002140100249

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