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

D. G. de Oteyza, A. Sakko, A. El-Sayed, E. Goiri, L. Floreano, A. Cossaro, Juan Maria García Lastra, A. Rubio, J. E. Ortega

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Abstract

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
Volume86
Issue number7
Pages (from-to)075469
ISSN0163-1829
DOIs
Publication statusPublished - 2012

Bibliographical note

©2012 American Physical Society

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