Abstract
Clusters of corundum including from 4 to 14 AlO6 octahedrons have been calculated by the MINDO/3 and CNDO/2 methods. The influence of various boundary conditions on the electronic structure of fragments of the oxide has been investigated. The quasi-band structure of the clusters has been examined on the basis of calculations of the integral, orbital, and local densities of their electronic states. The electronic structure of clusters with point defects, viz., anion and cation vacancies, has been studied, and the dependence of the combined density of states, which determines the imaginary part of the dielectric constant, on the nature of the defects has been demonstrated. Small fragments of aluminum oxide have been calculated by a nonempirical method in the STO-3G basis. The general tendencies in the variation of the quasi-band structure of clusters with different boundaries for the semiempirical and nonempirical methods have been demonstrated.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 21, No. 6, pp. 651–659, November–December, 1985.
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Gun'ko, V.M. Quantum-chemical investigation of α-Al2O3 in the molecular-cluster approximation. Theor Exp Chem 21, 621–629 (1985). https://doi.org/10.1007/BF00945137
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DOI: https://doi.org/10.1007/BF00945137