Document Detail


A theoretical study of the optical properties of nanostructured TiO(2).
MedLine Citation:
PMID:  23406993     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Optical properties of TiO(2) nanoclusters (with more than 30 TiO(2) units) were calculated within a fully atomistic quantum dynamic framework. We use a time dependent tight-binding model to describe the electronic structure of TiO(2) nanoclusters in order to compute their optical properties. We present calculated absorption spectra for a series of nanospheres of different radii and crystal structures. Our results show that bare TiO(2) nanoclusters have the same adsorption edge for direct electronic transition independently of the crystal structure and the nanocluster size. We report values of the adsorption edge of around 3.0 eV for all structures analyzed. In the present work we demonstrate that, for small clusters, both the direct transition absorption edge and the blue shifting phenomena are masked by thermal disorder.
Authors:
Valeria C Fuertes; Christian F A Negre; M Belén Oviedo; Franco P Bonafé; Fabiana Y Oliva; Cristián G Sánchez
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-2-14
Journal Detail:
Title:  Journal of physics. Condensed matter : an Institute of Physics journal     Volume:  25     ISSN:  1361-648X     ISO Abbreviation:  J Phys Condens Matter     Publication Date:  2013 Feb 
Date Detail:
Created Date:  2013-2-14     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101165248     Medline TA:  J Phys Condens Matter     Country:  -    
Other Details:
Languages:  ENG     Pagination:  115304     Citation Subset:  -    
Affiliation:
Departamento de Matemática y Física, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina. Departamento de Fisicoquímica, Facultad de Ciencias Químicas, INFIQC, Universidad Nacional de Córdoba, Ciudad Universitaria, X5000HUA, Córdoba, Argentina.
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