INFIQC   05475
INSTITUTO DE INVESTIGACIONES EN FISICO- QUIMICA DE CORDOBA
Unidad Ejecutora - UE
artículos
Título:
Theoretical Study for the Optical Properties of nanostructures TiO2
Autor/es:
V.C. FUERTES; C.F.A. NEGRE; M.B. OVIEDO; F.P. BONAFÉ ; F.Y. OLIVA; C.G. SÁNCHEZ
Revista:
JOURNAL OF PHYSICS CONDENSED MATTER
Editorial:
IOP PUBLISHING LTD
Referencias:
Lugar: Londres; Año: 2013 vol. 25 p. 115304 - 115311
ISSN:
0953-8984
Resumen:
Optical properties of TiO2 nanoclusters (with more than 30 TiO2 units) were calculated within a fully atomistic quantum dynamic framework. We use a time dependent tight-binding model to describe the electronic structure of TiO2 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 TiO2 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.