C(1s) core-level photoemission spectra of stilbene on Si(100) 2x1 surface from first principles calculations (Articolo in rivista)

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  • C(1s) core-level photoemission spectra of stilbene on Si(100) 2x1 surface from first principles calculations (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.75.245332 (literal)
Alternative label
  • M. Carbone (1); A. Palma (2); R. Caminiti (3) (2007)
    C(1s) core-level photoemission spectra of stilbene on Si(100) 2x1 surface from first principles calculations
    in Physical review. B, Condensed matter and materials physics; The American Physical Society, Ridge, NY (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Carbone (1); A. Palma (2); R. Caminiti (3) (literal)
Pagina inizio
  • 245332-1 (literal)
Pagina fine
  • 245332-8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 75 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 24 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • 1) Dipartimento di Scienze e Tecnologie Chimiche, Università Tor Vergata, Via della Ricerca Scientifica 1, 00133 Roma, Italy 2) Istituto per lo Studio dei Materiali Nanostrutturati (CNR-ISMN), Via Salaria Km 29.3, 00016 Monterotondo S. (RM), Italy 3) Dipartimento di Chimica, Università La Sapienza, P.Moro, 5 00185, Roma, Italy (literal)
Titolo
  • C(1s) core-level photoemission spectra of stilbene on Si(100) 2x1 surface from first principles calculations (literal)
Abstract
  • Adsorption of the cis and trans stilbene on the Si(100)2×1 surface was studied using plane waves density functional theory (DFT). Configurations across a silicon dimer, along the dimers and along the channels between dimers were probed for the two isomers. Trans and cis stilbene both bind preferentially across the dimers. In the former case only the ethylenic carbon atoms are involved and the aromatic character is preserved. In the latter case the adsorption interaction involves also the two phenyl rings with the conversion to two 1,3-cyclohexadiene, yielding a more stable local minimum. The corresponding calculated C 1s core level shifts are distributed in an energy range of about 2.5 eV. The overall shape of the spectra of the two adsorbed isomers shows differences consistent with chemical changes observed upon adsorption. There is a good agreement between the simulated and the experimentally observed spectrum of trans stilbene on the Si surface. (literal)
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