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Título:
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Oxygen vacancy related distortions in rutile TiO_2 nanoparticles: a combined experimental and theoretical study
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Autores:
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Vásquez, G. C. ;
Karazhanov, S. Zh. ;
Maestre Varea, David ;
Cremades Rodríguez, Ana Isabel ;
Piqueras de Noriega, Javier ;
Foss, S. E.
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Tipo de documento:
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texto impreso
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Editorial:
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American Physical Society, 2016-11-23
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Dimensiones:
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application/pdf
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Nota general:
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info:eu-repo/semantics/openAccess
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Idiomas:
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Palabras clave:
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Estado = Publicado
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Materia = Ciencias: Física: Física de materiales
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Materia = Ciencias: Física: Física del estado sólido
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Tipo = Artículo
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Resumen:
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The effects of doubly ionized oxygen vacancies [(V_O)ˆ(2+)]on the electronic structure and charge distribution in rutile TiO_2 are studied by combining first-principles calculations based on density functional theory and experimental results from x-ray photoelectron and x-ray absorption measurements carried out in synchrotron facilities on rutile TiO_2 nanoparticles. The generalized gradient approximation of the Perdew-Burke-Ernzerhof functional has demonstrated its suitability for the analysis of the [(V_O)ˆ(2+)]defects in rutile TiO_2. It has been found that the presence of empty electronic states at the conduction band shifted ?1 eV from t_(2g) and e_(g) states can be associated with local distortions induced by [(V_O)ˆ(2+)]defects, in good agreement with Gauss-Lorentzian band deconvolution of experimental O K-edge spectra. The asymmetry of t(2g) and e(g) bands at the O-K edge has been associated with [(V_O)ˆ(2+)], which can enrich the understanding of studies where the presence of these defects plays a key role, as in the case of doped TiO_2.
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En línea:
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https://eprints.ucm.es/id/eprint/42005/1/CremadesAna68%20libre.pdf
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