A Study of SnnAl Clusters by Density Functional Theory: Comparison with Their Anions and Cations

Abstract

The atomic structures, stabilities, electronic structures, and magnetic moments of neutral and singly positively and negatively charged SnnAl (n = 1–10) clusters are calculated with B3LYP/SDD method in density functional theory. Detailed analyses are implemented to acquire the properties of SnnAl(0, ±1) clusters, such as relative stabilities, electronic properties, natural population analyses, and magnetic moments. The calculation results show that the ground‐state structures of Sn2Al, Sn7Al, and Sn8Al clusters are different from those of Sn3, Sn8, and Sn9 clusters, the variation trend of binding energies of Snn + 1 and SnnAl(0, ±1) coincides, and the small kinks are the same. It is found that the changing tendency of the vertical electron detachment energies (VDEs) of Snn + 1 and SnnAl(0, ±1) is almost consistent with that of the adiabatic electron affinities (AEAs), except Sn8Al. Furthermore, the adiabatic ionization potential energies (AIPs) of SnnAl and Snn + 1 clusters exhibit oscillatory behavior, but the variation trend of SnnAl is contrary to that of Snn + 1 from n = 1 to n = 7. The simulation results indicate that SnnAl− and SnnAl+ display a similarity in the magnetic moments, when n = 1, 3, 4, 5, 6, 7, and 9. The charges are transferred from Al to Sn in Sn1–4Al.