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1994

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/10854

Ionic-covalent transition in titanium oxides

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http://dx.doi.org/10.1103/PhysRevB.50.13974

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.

Subject

Estructura electrònica, Enllaços químics, Òxids metàl·lics, Funcions d'ona

Subject (English)

Electronic structure, Chemical bonds, Metallic oxides, Wave functions

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

SOUSA ROMERO, Carmen and ILLAS I RIERA, Francesc. Ionic-covalent transition in titanium oxides. Physical Review B. 1994. Vol. 50, num. 19, pags. 13974-13980. ISSN 0163-1829. [consulted: 14 of August of 2026]. Available at: https://hdl.handle.net/2445/10854

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