STRUCTURE, ELECTRON AND OSCILLATORY PROPERTIES OF ZINC NITRATE AND ITS CRYSTAL HYDRATES
Author:
Zhuravlev Yuriy, Zhuravlev Yuriy1, Zhuravleva Lyudmila, Zhuravleva Lyudmila1, Inerbaev Talgat, Inerbaev Talgat2
Affiliation:
1. Kemerovo State University 2. L.N. Gumilyov Eurasian National University
Abstract
Within the generalized gradient aproximation of the Density Functional Theory (DFT) with the PBE exchange-correlation functional in the basis of localized atomic orbital of CRYSTAL14 program code, the study is conducted to evaluate the structural, electronic and oscillatory properties of zinc nitrate and its crystal hydrates Zn(NO3)2 • nH2O (n = 2,4,6), with its tested method using the zinc oxide. The first-principle structural study is performed at the full optimization of the lattice distance and atomic positions for the zinc nitrate in the cubic lattice and that of crystal hydrates - in monoclinic lattice. Elastic properties of the nitrate are studied and the mechanical stability is approved using the Born criteria. Electronic properties of rated structures are assessed by energetic (energy-band picture, full and partial density of states) and spatial electron distribution (electronic and deformation density, population density of atomic membranes and density of their overlapping). Crystal hydrates show the electrostatic pattern of nitrogroup interaction and water molecules, availability of localized valence bands and areas of vacant state of anion and cation origin. Oscillatory properties are studied by calculation of frequencies and intensity of IR-active normal long-wave oscillation. In crystal hydrates, the appearance of additional oscillation frequency O-H in terms of nitrate 3000 cm-1 above the IR-spectrum in water molecules and within the area 1200÷1600 cm-1 - of hybrid with nitrogroups.
Publisher
Kemerovo State University
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