HF and DFT ANALYSIS OF STRUCTURE AND ENERGETICS OF Zn(H2O)n FOR n=1-10

Year 2016, Volume: 12 Issue: 2, 16 - 16, 01.08.2016

Salih Cınaklı Mustafa Böyükata Yılmaz Dağdemir

Abstract

Structural and energetic properties of water and metal doped water clusters have been
interesting subjects [1,2]. In this study, size dependent changes of structural and energetic quantities
of zinc-doped water clusters, Zn(H2O)n n=1-10, have been investigated by using Hartree-Fock (HF)
and Density Functional Theory (DFT/B3LYP and DFT/PBE) at 6-311++G(d,p) basis set [3]. The
total and binding energies of the considered clusters have been calculated. Energies for the highest
occupied molecular orbitals (HOMO) and the lowest unoccupied molecular orbitals (LUMO) have
been computed and their energy gaps have been determined. Zn-doping affects the structural stability
of the water clusters. Energetic and structural parameters have been analyzed as a function the
number of the water molecules in the clusters and findings have been compared with each other for
the selected theories.

Keywords

Water Clusters, Zinc, HF, DFT