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

Authors : Salih CINAKLI, Mustafa BÖYÜKATA, Yılmaz DAĞDEMİR

Pages : 16-16

View : 13 | Download : 2

Publication Date : 2016-08-01

Article Type : Research Paper

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, Zninsert ignore into journalissuearticles values(H2O);n n=1-10, have been investigated by using Hartree-Fock insert ignore into journalissuearticles values(HF); and Density Functional Theory insert ignore into journalissuearticles values(DFT/B3LYP and DFT/PBE); at 6-311++Ginsert ignore into journalissuearticles values(d,p); basis set [3]. The total and binding energies of the considered clusters have been calculated. Energies for the highest occupied molecular orbitals insert ignore into journalissuearticles values(HOMO); and the lowest unoccupied molecular orbitals insert ignore into journalissuearticles values(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