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. Copyright © 2004 American Chemical Society.
Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles
De Angelis F.
;Tilocca A.;
2004
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. Copyright © 2004 American Chemical Society.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
