TY - JOUR
T1 - Structures, Stabilities and Electronic Properties of $MSn_{10} (M=Li, Be, B, Ca)$
AU - Bai , Yu-Jie
AU - Deng , Kai-Ming
AU - Shao , Jing-Ling
AU - Xu , Ning
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 217
EP - 230
PY - 2014
DA - 2014/05
SN - 5
DO - http://doi.org/10.4208/jams.030114.052814a
UR - https://global-sci.org/intro/article_detail/jams/8317.html
KW - tin cluster, stability, molecular orbital, aromaticity, nucleus-independent chemical shift.
AB - <p style="text-align: justify;">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.</p>