Computational and Theoretical Study of Electronic, Spectroscopic and Chemical Properties of (ZnO)n (n≤4) nanoclusters

Document Type : supplement

Authors

Assistant Professor/Iranian Research Organization for Science and Technology

Abstract

In this article; structural stability, electronic and spectroscopic properties of zinc oxide nanoclusters up to four atoms are studied by hybrid Density Functional Theory. The stable structures of these nanoclusters have been fully optimized with Gaussian 09W program package at B3LYP/LanL2DZ level. The vibrational frequencies, IR intensities, binding energy, HOMO–LUMO energy gap, symmetry, and dipole moment are also computed for the most stable isomer of each cluster. The reactivity descriptors such as electronegativity, chemical hardness and softness index of the lowest-energy isomers are estimated for these nanoclusters to study their relative stabilities. (ZnO)4/2 isomer has the most reactivity, because it is the softest and most unstable isomer.

Keywords

Journal of Research on Many-body Systems
Volume 6, Special Issue (2)
The Conference on Many-Body Systems (Bulk and Nano-scale). K. N. Toosi University of Technology, 12 November 2015
December 2016
Pages 11-20

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History

  • Receive Date: 09 February 2016
  • Revise Date: 25 April 2016
  • Accept Date: 19 December 2016

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