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Journal Article

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


Rubio,  Angel
Centro de Física de Materiales CSIC-UPV/EHU, Materials Physics Center (MPC);
Donostia International Physics Center;
Theoretical Spectroscopy Facility (ETSF), and Nano-Bio Spectroscopy Group, ETSF Scientific Development Centre, Universidad del País Vasco;
Theory, Fritz Haber Institute, Max Planck Society;

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de Oteyza, D., Sakko, A., El-Sayed, A., Goin, E., Floreano, L., Cossaro, A., et al. (2012). Inversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules. Physical Review B, 86(7): 075469. doi:10.1103/PhysRevB.86.075469.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0010-239B-4
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.