Symbasis Between Formation Entalpies, Activation Energies of the Electrical Conductivity in Wüstite and in the Clusters of Its Crystal Latticeстатья
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Аннотация:It is shown that formation enthalpy and activation energy of the electrical conductivity in stoichiometric
wüstite can be estimated with the methods of quantum chemistry using the properties of its clusters. The
clusters are represented by crystal lattice fragments with fixed or optimized geometric parameters. The
formation enthalpy is determined by extrapolating the energy of clusters according to the formulas of
simple theories of clusters. The activation energy of electrical conductivity is calculated from relative total
energies of formula units for various spin states of wüstite clusters. Calculations were performed with
efficient quantum chemical methods PM7 and PBE/sbk which were chosen according to test calculations of
bonding and ionization energies for the ground states of the iron atom, its ions, and some of its compounds.
The results are in satisfactory agreement with experimental literature data.
Keywords: quantum chemical modeling, clusters, crystal lattice, wüstite, enthalpy of formation, activation
energy of electrical conductivity.