Ab-Initio Study of Structural and Electronic Properties of ZnxTey (x + y = 2 to 5) Nanoclusters

An ab initio study has been performed for the stability, structural and electronic properties of forty-four ZnxTey (x + y = p = 2 to 5) nanoclusters by employing B3LYP-DFT/LANL2DZ method. The zero-point energy correction is also considered in this study. For a particular configuration, the nanoclusters containing a large number of Te atoms are found the most stable structure in comparison with the other nanoclusters. The most stable nanoclusters have either linear or planer structures and, only Zn4Te configuration has no stable structure as the structures of this configuration have at least one imaginary vibrational frequency. The HOMO–LUMO gap of the most stable structure shows a zigzag variation with the increase in the number of atoms in the nanocluster. The observed enhancement trend of the HOMO–LUMO gap with a decrease in the size of the nanocluster confirms to the quantum-confinement effect. The ionization potential (IP) shows decreasing behavior with an increase in the number of atoms in nanoclusters and the variation of electron affinity (EA) with nanocluster size shows zig-zag behavior.