Structural and Electronic Properties of ZnO NANOCLUSTERs: A B3LYP DFT Study

An ab initio B3LYP-DFT/6-311G(3df) study has been performed for the stability, structural and electronic properties of forty ZnmOn(m + n = p = 2 to 4) nanoclusters. We also consider the zero point energy correction. The nanoclusters containing large number of strongly electronegative O atoms for p = 3 and 4 are found to be most stable as compared to the other nanoclusters of the same configuration. The most stable clusters have linear or planer structures and not the three dimensional ones. The observed trend of decrease of the HOMO-LUMO gap with the size of the nanocluster is in conformity with the quantum confined behavior.