Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules (Articolo in rivista)

Type
Label
  • Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp312569q (literal)
Alternative label
  • Guido Fratesi *+, Valeria Lanzilotto ?, Luca Floreano ?, and Gian Paolo Brivio+ (2013)
    Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules
    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
  • Guido Fratesi *+, Valeria Lanzilotto ?, Luca Floreano ?, and Gian Paolo Brivio+ (literal)
Pagina inizio
  • 6632 (literal)
Pagina fine
  • 6638 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 117 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 7 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 13 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • + ETSF, CNISM, Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via Cozzi 53, 20125 Milano, Italy ? CNR-IOM, Laboratorio TASC, Basovizza SS-14, Km 163.5, I-34149 Trieste, Italy (literal)
Titolo
  • Azimuthal Dichroism in Near-Edge X-ray Absorption Fine Structure Spectra of Planar Molecules (literal)
Abstract
  • The dependence of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of molecules on the photon electric field direction is investigated by means of first-principles simulations based on density functional theory with the transition-potential approach. In addition to the well-known dependence of the NEXAFS resonances on the orientation of the electric field with respect to the molecular plane, we demonstrate that for planar molecules with sufficient in-plane anisotropy such as pentacene a dichroic effect is found with a splitting of the sigma* resonance as a function of the azimuthal orientation of the photon electric field in the molecular plane. The sigma* splitting is investigated as a function of the length of acenes and closely related molecules. A proper assignment of such spectral features guided by theory together with variable polarization experiments may allow one to completely determine the orientation of molecules at interfaces. (literal)
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