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

Publication: Research - peer-reviewJournal article – Annual report year: 2012



  • Author: de Oteyza, D. G.

    University of California at Berkeley, United States

  • Author: Sakko, A.

    Aalto University, Finland

  • Author: El-Sayed, A.

    Universidad del Pais Vasco, Spain

  • Author: Goiri, E.

    Donostia International Physics Center (DIPC), Spain

  • Author: Floreano, L.

    Instituto Officina dei Materiali, Italy

  • Author: Cossaro, A.

    Instituto Officina dei Materiali, Italy

  • Author: García Lastra, Juan Maria

    Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark, Denmark

  • Author: Rubio, A.

    Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany

  • Author: Ortega, J. E.

    Donostia International Physics Center (DIPC), Spain

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The 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.

Original languageEnglish
JournalPhysical Review B Condensed Matter
Issue number7
Pages (from-to)075469
StatePublished - 2012

Bibliographical note

©2012 American Physical Society

CitationsWeb of Science® Times Cited: 14
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