Comparison of Snn(n=2―15) Neutral and Ionic Structures

doi:10.1007/s40242-013-2215-7

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (3): 579-583.doi: 10.1007/s40242-013-2215-7

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Comparison of Sn_n(n=2―15) Neutral and Ionic Structures

ZANG Qing-jun^1,2, CHEN Guang-ju¹, QIN Wei², ZHAO Li-zhen², LÜ Wen-cai^2,3

1. College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China;
2. Laboratory of Fiber Materials and Modern Textile, Growing Base for State Key Laboratory, College of Physics, Qingdao University, Qingdao 266071, P. R. China;
3. State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, Changchun 130021, P. R. China

Received:2012-06-04 Revised:2012-07-27 Online:2013-06-01 Published:2013-05-15
Contact: Lü Wencai E-mail:gjchen@bnu.edu.cn; wencailu@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.21273122).

Abstract

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.

Key words: Sn cluster, Geometric structure, Electronic property

ZANG Qing-jun, CHEN Guang-ju, QIN Wei, ZHAO Li-zhen, LÜ Wen-cai. Comparison of Sn_n(n=2―15) Neutral and Ionic Structures[J]. Chemical Research in Chinese Universities, 2013, 29(3): 579-583.

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Comparison of Sn_n(n=2―15) Neutral and Ionic Structures

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