Year: 2014
Author: Yu-Jie Bai, Kai-Ming Deng, Jing-Ling Shao, Ning Xu
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 3 : pp. 217–230
Abstract
The effect of impurity atoms on structures, stabilities and electronic properties of $MSn_{10} (M= Li, Be, B and Ca)$ clusters have been investigated using the density functional theory based B3LYP method with cc-pVTZ(-PP) basis set. The results show that the location of the impurity atom depends on the interactions of impurity atoms with the host cluster and the size of the impurity atom itself. The stability has been analyzed based on average binding energy, vertical ionization potential, vertical electron affinity, HOMO - LUMO energy gap and embedding energy. Several clusters, such as $BeSn_{10},$ $Sn_{10}$ and $Sn^{(2-)}_{10}$ with enhanced stability have been identified. The stability of $Sn_{10}(C_{3v})$ can be rationalized using the jellium shell model. Molecular orbital analyses reveal that the enhanced stability of $BeSn_{10}$ and $Sn^{(2-)}_{10} (D_{4d})$ with 42 valence electrons may arise from a crystal-field splitting of the 1G shell and from the closed-shell nature of the $\pi$ subsystem, which is subjected to the $2(N_{\pi}+1)^2$ rule with $N_{\pi}=1.$ Both $BeSn_{10}$ and $Sn^{(2-)}_{10}$ clusters can be considered to be aromaticity with $8\pi$ electrons, further confirmed by the large nucleus-independent chemical shift values.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.030114.052814a
Journal of Atomic and Molecular Sciences, Vol. 5 (2014), Iss. 3 : pp. 217–230
Published online: 2014-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 14
Keywords: tin cluster stability molecular orbital aromaticity nucleus-independent chemical shift.