Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles.
Time-dependent DFT calculations have been performed on the absorption spectrum of [Fe(CN)6]4- adsorbed on a TiO2 anatase nanoparticle model to provide a detailed description of the electronic structure for this prototype system and to understand the character of the states involved in the molecule --> semiconductor charge transfer process. Our results show that a direct charge injection process from an occupied dye molecular state to a nanoparticle excited state localized on a few Ti atoms, rather than to a delocalized conduction state, effectively takes place in this system, in agreement with recent experimental evidence.
De Angelis
Filippo
F
Istituto CNR di Scienze e Tecnologie Molecolari (ISTM), Dipartimento di Chimica, Università di Perugia, I-06213, Perugia, Italy. filippo@thch.unipg.it
Tilocca
Antonio
A
Selloni
Annabella
A