Characterization of TiO2 atomic crystals for nanocomposite materials oriented to optoelectronics

摘要

Atomic clusters (TiO2)n are studied by means of state of the art techniques for structural, electronic and optical properties. We combine molecular dynamics, density functional theory and time dependent density functional theory to provide a deep and comprehensive characterization of the system. Atomic clusters can be considered the starting seeds for the synthesis of larger nanostructures of technological interest. Also, given the complexity of the material itself, a clear theoretical description of its basic properties provides interesting results both from the solid state physics and chemistry point of view.