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

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

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  • Author: de Oteyza, D. G.

    University of California at Berkeley, Physics Department, United States

  • Author: Sakko, A.

    Aalto University, Finland

  • Author: El-Sayed, A.

    Departamento de Física Aplicada, Universidad del Pais Vasco, Spain

  • Author: Goiri, E.

    Donostia International Physics Center, Spain

  • Author: Floreano, L.

    Instituto Officina dei Materiali, Laboratorio TASC, Italy

  • Author: Cossaro, A.

    Instituto Officina dei Materiali, Laboratorio TASC, Italy

  • Author: García Lastra, Juan Maria

    Theoretical atomic scale design, 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, 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 and Materials Physics)
Publication date2012
Volume86
Issue7
Pages075469
ISSN1098-0121
DOIs
StatePublished

Bibliographical note

©2012 American Physical Society

CitationsWeb of Science® Times Cited: 5
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