Time-dependent DFT study of [Fe(CN)6]4- sensitization of TiO2 nanoparticles

Filippo De Angelis, Antonio Tilocca, Annabella Selloni

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241 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)15024-15025
Number of pages2
JournalJournal of the American Chemical Society
Issue number46
StatePublished - Nov 24 2004

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Biochemistry
  • Catalysis
  • Colloid and Surface Chemistry


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