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dc.contributor.authorOteyza, D. G. de-
dc.contributor.authorSayed, A. el-
dc.contributor.authorGoiri, Elizabeth-
dc.contributor.authorFloreano, Luca-
dc.contributor.authorGarcía-Lastra, J. M.-
dc.contributor.authorRubio, Angel-
dc.contributor.authorOrtega, J. Enrique-
dc.identifierdoi: 10.1103/PhysRevB.86.075469-
dc.identifierissn: 1098-0121-
dc.identifiere-issn: 1550-235X-
dc.identifier.citationPhysical Review B 86: 075469 (2012)-
dc.descriptionet al.-
dc.description.abstractThe 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. © 2012 American Physical Society.-
dc.description.sponsorshipJ.E.O. and A.R. acknowledge funding from the Spanish MEC through Grants No. FIS2011-65702-C02-01, No. MAT2010-21156-C03-01, and No. PIB2010US-00652, and from the Basque Government through Grants No. IT-257-07 and No. IT-319-07. A.R. additionally acknowledges that financial support was provided by ACI-Promociona Grant No. ACI2009-1036 and the European Research Council Advanced Grant DYNamo (ERC-2010-AdG, Proposal No. 267374). A.S. acknowledges the support of the Research Funds of the University of Helsinki and the Academy of Finland through Contract No. 1127462, Centers of Excellence Program, and the National Graduate School in Materials Physics. J.M.G.L. acknowledges support from The Lundbeck Foundation’s Center for Atomic-Scale Materials Design and the Danish Center for Scientific Computing.-
dc.publisherAmerican Physical Society-
dc.relation.isversionofPublisher's version-
dc.titleInversed linear dichroism in F K-edge NEXAFS spectra of fluorinated planar aromatic molecules-
dc.description.versionPeer Reviewed-
dc.contributor.funderMinisterio de Educación y Ciencia (España)-
dc.contributor.funderEusko Jaurlaritza-
dc.contributor.funderEuropean Research Council-
dc.contributor.funderEuropean Commission-
dc.contributor.funderAcademy of Finland-
dc.contributor.funderDanish Center for Scientific Computing-
dc.contributor.funderResearch Foundation of the University of Helsinki-
dc.contributor.funderNational Graduate School in Materials Physics (Finland)-
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