Quantum Chemical Study of Fe Doped ZnO Nanoclusters

Quantum chemical calculations have been carried out using Density Functional Theory (DFT) analysis with B3LYP method and Lanl2dz basis set to investigate (ZnO)n nano structures (n = 4–12) with substitution of Iron (Fe) as an impurity. We deeply investigated the effects after the substitution of one Fe atom in place of one Zn atom for each (ZnO)n nano structures. All the structures have been analyzed in detail and the relationship of the structural effects has also been discussed after the Fe substitution. The variation in Binding Energy (BE) as well as electronic properties have also been discussed. For the different cluster families relative energies were also calculated and the results obtained were compared to the previous works. In all cluster families, Binding Energy was found to increase when Fe was substituted and HOMO– LUMO energy gap was found to decrease when compared to the results of the pure form.