title: Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles.
abstract: 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.
authors.affiliation: Istituto CNR di Scienze e Tecnologie Molecolari (ISTM), Dipartimento di Chimica, Università di Perugia, I-06213, Perugia, Italy. filippo@thch.unipg.it
authors.forename: Filippo
authors.initials: F
authors.lastname: De Angelis
authors.forename: Antonio
authors.initials: A
authors.lastname: Tilocca
authors.forename: Annabella
authors.initials: A
authors.lastname: Selloni