Azimuthal dichroism in near-edge X-ray absorption fine structure spectra of planar molecules
Articolo
Data di Pubblicazione:
2013
Citazione:
Azimuthal dichroism in near-edge X-ray absorption fine structure spectra of planar molecules / G. Fratesi, V. Lanzilotto, L. Floreano, G.P. Brivio. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 117:13(2013 Mar 12), pp. 6632-6638. [10.1021/jp312569q]
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 σ* resonance as a function of the azimuthal orientation of the photon electric field in the molecular plane. The σ* 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.
Tipologia IRIS:
01 - Articolo su periodico
Elenco autori:
G. Fratesi, V. Lanzilotto, L. Floreano, G.P. Brivio
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