Ionic-covalent transition in titanium oxides
Open Access
- 15 November 1994
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (19) , 13974-13980
- https://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 oxideKeywords
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