Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles (Articolo in rivista)

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  • Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp500520k (literal)
Alternative label
  • Fratesi, G.; Motta, C.; Trioni, M.I.; Brivio, G.P.; Sanchez-Portal, D. (2014)
    Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles
    in Journal of physical chemistry. C; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Fratesi, G.; Motta, C.; Trioni, M.I.; Brivio, G.P.; Sanchez-Portal, D. (literal)
Pagina inizio
  • 8775 (literal)
Pagina fine
  • 8782 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/jp500520k (literal)
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  • 118 (literal)
Rivista
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  • 8 (literal)
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  • 17 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 53, 20125 Milano, Italy [Fratesi, Motta, Brivio] CNR - National Research Council of Italy, ISTM, via Golgi 19, I-20133 Milano, Italy [Trioni] Centro de Física de Materiales CSIC-UPV/EHU, Paseo Manuel de Lardizabal 5 and Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 4, 20018 SanSebastian, Spain [Sanchez-Portal] (literal)
Titolo
  • Resonant Lifetime of Core-Excited Organic Adsorbates from First Principles (literal)
Abstract
  • We investigate by first-principles simulations the resonant electron-transfer lifetime from the excited state of an organic adsorbate to a semiconductor surface, namely, isonicotinic acid on rutile TiO2(110). The molecule substrate interaction is described using density functional theory, while the effect of a truly semi-infinite substrate is taken into account by Green's function techniques. Excitonic effects due to the presence of core-excited atoms in the molecule are shown to be instrumental to understand the electron-transfer times measured using the so-called core-hole-clock technique. In particular, for the isonicotinic acid on TiO2(110), we find that the charge injection from the LUMO is quenched, since this state lies within the substrate band gap. We compute the resonant charge-transfer times from LUMO+1 and LUMO+2, and systematically investigate the dependence of the elastic lifetimes of these states on the alignment among adsorbate and substrate states. (literal)
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