Please use this identifier to cite or link to this item: http://hdl.handle.net/2445/10854
Title: Ionic-covalent transition in titanium oxides
Author: Sousa Romero, Carmen
Illas i Riera, Francesc
Keywords: Estructura electrònica
Enllaços químics
Òxids metàl·lics
Funcions d'ona
Electronic structure
Chemical bonds
Metallic oxides
Wave functions
Issue Date: 1994
Publisher: The American Physical Society
Abstract: The nature of the chemical bond in three titanium oxides of different crystal structure and different formal oxidation state has been studied by means of the ab initio cluster-model approach. The covalent and ionic contributions to the bond have been measured from different theoretical techniques. All the analysis is consistent with an increasing of covalence in the TiO, Ti2O3, and TiO2 series as expected from chemical intuition. Moreover, the use of the ab initio cluster-model approach combined with different theoretical techniques has permitted us to quantify the degree of ionic character, showing that while TiO can approximately be described as an ionic compound, TiO2 is better viewed as a rather covalent oxide.
Note: Reproducció digital del document publicat en format paper, proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevB.50.13974
It is part of: Physical Review B, 1994, vol. 50, núm. 19, p. 13974-13980 .
URI: http://hdl.handle.net/2445/10854
ISSN: 0163-1829
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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