AB INITIO STUDY OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF MAGNESIUM AND CALCIUM NITRATES AND THEIR CRYSTAL HYDRATES
Yu. N. Zhuravlev, D. V. Korabel'nikov
Kemerovo State University, Kemerovo, Russia
Keywords: гексагидрат, тетрагидрат, нитрат, магний, кальций, кристаллическая структура, упругие постоянные, химическая связь, заряд, плотность электронных состояний, hexahydrate, tetrahydrate, nitrate, magnesium, calcium, crystal structure, elastic constants, chemical bond, charge, density of electronic states
Abstract
The crystal structures and electronic properties of magnesium and calcium nitrates, magnesium nitrate hexahydrate, and calcium nitrate tetrahydrate are studied at the density functional theory level by a hybrid functional in the basis set of localized atomic orbitals using the CRYSTAL14 program code. Atomic structural parameters, atomic charges, bond populations, energy and electron spatial distributions are calculated. The mainly electrostatic nature of interactions between nitro groups and water molecules is shown. The spectrum of the density of states of crystal hydrates, in comparison with nitrates, contains additional bands due to the presence of water. In the spectra of unoccupied states a gap is observed: the anionic gap is ~6.5 eV and the cationic gap is ~8.8 eV.
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