Structural and Electronic Properties of Ti Doped Aluminum Clusters: Density Functional Theory Calculations

Abstract

A systematic study of the titanium doped aluminum clusters with various spin multiplicities have been performed by using Density Functional Theory calculations at the B3LYP/6-311++G(d, p) level. Several properties including equilibrium geometries, electronic states, relative energy, vibrational frequencies, dipole moment, spin densities and charges have been investigated. For pure aluminum clusters up to five atoms, the lowest isomers are planar; the clusters containing six and seven atoms the most stable isomers are three-dimensional structure. For the most stable structures of Titanium doped Aluminum clusters, Al2Ti is planar, the rest of all the models are three-dimensional.