Evolution of the electronic structure and properties of charged titanium doped aluminum nanoclusters

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. The HOMO-LUMO energy gap, ionization potential (IP), electron affinity (EA), Adiabatic Electron Affinity (AEA), Vertical Electron Affinity (VDE) and vertical detachment energy (VDE) are also computed for the most stable isomer of each cluster.