Structural and Electronic Properties in Titanium-Doped Stannum Clusters: Comparison with Their Anions and Cations

Abstract

The neutral, anionic, and cationic SnnTi(0, ±1) (n = 1–10) units are researched computationally using a density functional theory. The optimized geometries of SnnTi(0, ±1) clusters illustrate that the most stable structures between the neutral, anionic, and cationic clusters keep the similar structures when n = 1, 2, 4, 5, 9,10, however, we find that the obtained most stable clusters of the size n = 3, 6, 7, 8 are different. From the optimized results a systematic analysis is carried out to obtain the relative stabilities, electronic properties, and natural population analysis of SnnTi(0, ±1) clusters. The relative stabilities are investigated by analyzing the binding energies, fragmentation energies, and the second order energies difference of SnnTi(0, ±1) clusters, the results show that the binding energies of anionic clusters are obviously larger than those of neutral and cationic clusters. The HOMO–LUMO gap, the adiabatic electron affinity, vertical electron detachment energy, adiabatic ionization potential energy, and vertical ionization potential energy respond the electronic property, we obtain that the Ti atom changes the electron structures of stannum clusters. To discuss reliable charge transfer information from SnnTi clusters to SnnTi− clusters and SnnTi+ clusters, the natural population analysis of neutral, anionic, and cationic SnnTi(0,±1) clusters are calculated.