A DFT study for the structural and electronic properties of Zn m Se n nanoclusters

摘要

An ab initio study has been performed for the stability, structural and electronic properties of 19 small zinc selenide Zn _m Se _n ( m + n =?2–4) nanoclusters. Out of these nanoclusters, one nanocluster is found to be unstable due to its imaginary vibrational frequency. A B3LYP-DFT/6-311G(3df) method is used in the optimization of the geometries of the nanoclusters. We have calculated the zero point energy (ZPE), which is ignored by the other workers. The binding energies (BE), HOMO–LUMO gaps and bond lengths have been obtained for all the optimized nanoclusters. For the same value of ‘ m ’ and ‘ n ’, we designate the most stable structure the one, which has maximum final binding energy (FBE) per atom. The adiabatic and vertical ionization potentials (IP) and electron affinities (EA), dipole moments and charge on atoms have been investigated for the most stable nanoclusters. For the same value of ‘ m ’ and ‘ n ’, the nanocluster containing maximum number of Se atoms is found to be most stable.