Journal article
Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules
University of California at Berkeley1
Aalto University2
Universidad del Pais Vasco3
Donostia International Physics Center4
National Research Council of Italy5
Department of Physics, Technical University of Denmark6
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark7
Fritz Haber Institute of the Max Planck Society8
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.
Language: | English |
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Publisher: | Published by the American Physical Society through the American Institute of Physics |
Year: | 2012 |
ISBN: | 3030721124 , 3030721132 , 9783030721121 and 9783030721138 |
ISSN: | 1550235x , 10980121 and 01631829 |
Types: | Journal article |
DOI: | 10.1103/PhysRevB.86.075469 |
ORCIDs: | García Lastra, Juan Maria |