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Comparison of Sn n (n=2–15) neutral and ionic structures

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Abstract

A large number of the isomers of neutral and ionic Sn n (n=2–15) clusters have been designed and optimized at the level of MP2/LANL2DZ with the aid of the Gaussian 09 software package. The most stable geometric structures of ionic(cationic and anionic) Sn clusters have been compared with the corresponding neutral geometries. Most structures of Sn n + and Sn n are similar to each other except for the structures of those with n=5, 11 and 15; while the anions Sn n − are almost different from Sn n clusters with n=9–15 except for Sn12 − and Sn14 −. The electronic properties have been calculated, including binding energy, second difference in energy, HOMO-LUMO gaps, ionization potentials, and electron affinities.

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Authors and Affiliations

  1. College of Chemistry, Beijing Normal University, Beijing, 100875, P. R. China

    Qing-jun Zang & Guang-ju Chen

  2. Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao, 266071, P. R. China

    Qing-jun Zang, Wei Qin, Li-zhen Zhao & Wen-cai Lü

  3. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun, 130021, P. R. China

    Wen-cai Lü

Authors
  1. Qing-jun Zang
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  2. Guang-ju Chen
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  3. Wei Qin
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  4. Li-zhen Zhao
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  5. Wen-cai Lü
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Corresponding authors

Correspondence to Guang-ju Chen or Wen-cai Lü.

Additional information

Supported by the National Natural Science Foundation of China(No.21273122).

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Zang, Qj., Chen, Gj., Qin, W. et al. Comparison of Sn n (n=2–15) neutral and ionic structures. Chem. Res. Chin. Univ. 29, 579–583 (2013). https://doi.org/10.1007/s40242-013-2215-7

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  • DOI: https://doi.org/10.1007/s40242-013-2215-7

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