Abstract: Present study shows a simple approach for constructing small computationally reasonable clusters and provides better understanding on structural motifs that stabilize the electronic structure of ZnO. The structural isomers of ZnmOn for m+n = (2-8), only even number, are optimized using Gaussian 09 program package with a B3LYP/LANL2DZ level basis set. In addition to this, other properties related to experimental data such as equilibrium geometry, point group symmetry, binding energy (BE), highest-occupied and lowest-unoccupied molecular orbital (HOMO–LUMO) gap, density of states (DOS), vibrational frequencies, infrared intensities (IR Int.) and Raman scattering activitieshave been computed for ZnmOn (m+n=2–8) nanoclusters using DFT theory. Our results show that the existence of the most stable configurations of the various ZnO nanoclusters depend on final binding energy (FBE) and the nonlinear structured nanoclusters are most stable. Also, the variation of HOMO–LUMO gap is decreasing and final binding energy (FEB) is increasing with clusters size. Finally, result would be very useful for new experimental studies on such significant nanoclusters.
Keywords: Nanoclusters, Final Binding Energy (FBE), ZnO, Density functional theory (DFT).