-A A +A
Atomic clusters of TiO2 are modeled by means of state-of-the-art techniques to characterize their structural, electronic and optical properties. We combine ab initio molecular dynamics, static density functional theory, time-dependent density functional theory, and many body techniques, to provide a deep and comprehensive characterization of these systems. TiO2 clusters can be considered as the starting seeds for the synthesis of larger nanostructures, which are of technological interest in photocatalysis and photovoltaics. In this work, we prove that clusters with anatase symmetry are energetically stable and can be considered as the starting seeds to growth much larger and complex nanostructures. The electronic gap of these inorganic molecules is investigated, and shown to be larger than the optical gap by almost 4 eV. Therefore, strong excitonic effects appear in these systems, much more than in the …
American Institute of Physics (AIP)
Publication date: 
1 Jan 2011

M Chiodo, L: Salazar, AH Romero, S Laricchia, F Della Sala, A Rubio

Biblio References: 
Volume: 135 Pages: 244704
Journal of Chemical Physics