Ionic-covalent transition in titanium oxides


Autoria(s): Sousa Romero, Carmen; Illas i Riera, Francesc
Contribuinte(s)

Universitat de Barcelona

Data(s)

04/05/2010

Resumo

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.

Identificador

http://hdl.handle.net/2445/10854

Idioma(s)

eng

Publicador

The American Physical Society

Direitos

(c) The American Physical Society, 1994

info:eu-repo/semantics/openAccess

Palavras-Chave #Estructura electrònica #Enllaços químics #Òxids metàl·lics #Funcions d'ona #Electronic structure #Chemical bonds #Metallic oxides #Wave functions
Tipo

info:eu-repo/semantics/article