Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/9867
Title: Measures of ionicity of alkaline-earth oxides from the analysis of ab initio cluster wave functions
Author: Pacchioni, Gianfranco
Sousa Romero, Carmen
Illas i Riera, Francesc
Parmigiani, Fulvio
Bagus, Paul S.
Keywords: Òxids
Funcions d'ona
Oxides
Wave functions
Issue Date: 1993
Publisher: The American Physical Society
Abstract: We present an analysis of the M-O chemical bonding in the binary oxides MgO, CaO, SrO, BaO, and Al2O3 based on ab initio wave functions. The model used to represent the local environment of a metal cation in the bulk oxide is an MO6 cluster which also includes the effect of the lattice Madelung potential. The analysis of the wave functions for these clusters leads to the conclusion that all the alkaline-earth oxides must be regarded as highly ionic oxides; however, the ionic character of the oxides decreases as one goes from MgO, almost perfectly ionic, to BaO. In Al2O3 the ionic character is further reduced; however, even in this case, the departure from the ideal, fully ionic, model of Al3+ is not exceptionally large. These conclusions are based on three measures, a decomposition of the Mq+-Oq- interaction energy, the number of electrons associated to the oxygen ions as obtained from a projection operator technique, and the analysis of the cation core-level binding energies. The increasing covalent character along the series MgO, CaO, SrO, and BaO is discussed in view of the existing theoretical models and experimental data.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.48.11573
It is part of: Physical Review B, 1993, vol. 48, núm. 16, p. 11573-11582.
URI: http://hdl.handle.net/2445/9867
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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