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Title

Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules

AuthorsOteyza, D. G. de ; Sayed, A. el ; Goiri, Elizabeth ; Floreano, Luca; García-Lastra, J. M.; Rubio, Angel; Ortega, J. Enrique
Issue Date2012
PublisherAmerican Physical Society
CitationPhysical Review B 86: 075469 (2012)
AbstractThe symmetry and energy distribution of unoccupied molecular orbitals is addressed in this work by means of NEXAFS and density functional theory calculations for planar, fluorinated organic semiconductors (perfluorinated copper phthalocyanines and perfluoropentacene). We demonstrate how molecular orbitals with significant density of states on the fluorine atoms show different symmetry from those mainly located on C and N atoms. As a result, the angle-dependent linear dichroism in NEXAFS F K-edge spectra is inversed with respect to that in the C and N K-edges. In addition, the significant overlap in energy of π * and σ * orbitals throughout the F K-edge spectrum hampers its use for analysis of molecular orientations from angle-dependent NEXAFS measurements. © 2012 American Physical Society.
Descriptionet al.
Publisher version (URL)http://dx.doi.org/10.1103/PhysRevB.86.075469
URIhttp://hdl.handle.net/10261/95450
DOI10.1103/PhysRevB.86.075469
Identifiersdoi: 10.1103/PhysRevB.86.075469
issn: 1098-0121
e-issn: 1550-235X
Appears in Collections:(CFM) Artículos
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