ENERGY PARAMETERS OF INTRACELLULAR MOVEMENT OF FLUORIDE IONS IN A SUPERIONIC LaF3 NANOCRYSTAL
Journal Title: International Journal of Applied and Natural Sciences - Year 2019, Vol 8, Issue 3
Abstract
The paper presents the results of quantum chemical calculations of the change in the lattice energy and the energy parameters of internal motion in a LaF3 nanocrystal during a phase transition from a dielectric state to a highly conducting phase. Quantum-chemical calculations were done for three nanogrids with linear dimensions of 2.1 × 2.0 × 2.2 nm, 2.9 × 2.0 × 2.2 nm and 3.5 × 2.0 × 2.2 nm. It has been established that the increment in the magnitude of the lattice energy in all nanolattices decreases with an increase in the number of disordered fluorine ions in them. It was also established that the increment of the lattice energy (with an equal number of disordered fluorine ions) is more significant for nanogrids with a larger number of ions. It is shown that, for all nanogratings, the energy Ea of a single act of disordering of the anion sublattice with an increasing number of disordered ions decreases from 0.16–0.17 eV in the dielectric phase to 0.02–0.04 eV in the superionic state.
Authors and Affiliations
Krivorotov V. F. , Nuzhdov G. S. , Avdievich V. N. , Allaev B. A. , Hamidov F.
Keywords
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ENERGY PARAMETERS OF INTRACELLULAR MOVEMENT OF FLUORIDE IONS IN A SUPERIONIC LaF3 NANOCRYSTAL
The paper presents the results of quantum chemical calculations of the change in the lattice energy and the energy parameters of internal motion in a LaF3 nanocrystal during a phase transition from a dielectric state to...