A theoretical study of the optical properties of nanostructured TiO2

摘要: Optical properties of TiO2 nanoclusters (with more than 30 units) were calculated within a fully atomistic quantum dynamic framework. We use time dependent tight-binding model to describe the electronic structure in order compute their optical properties. present absorption spectra for series nanospheres different radii and crystal structures. Our results show that bare have same adsorption edge direct transition independently nanocluster size. report values around 3.0 eV all structures analyzed. In work we demonstrate that, small clusters, both blue shifting phenomena are masked by thermal disorder.