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  Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins

Garcia-Lastra, J. M., Cook, P., Himpsel, F., & Rubio, A. (2010). Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins. The Journal of Chemical Physics, 133(15): 151103. doi:10.1063/1.3497188.

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Datensatz-Permalink: https://hdl.handle.net/11858/00-001M-0000-0011-29AC-A Versions-Permalink: https://hdl.handle.net/11858/00-001M-0000-0011-29AD-8
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 Urheber:
Garcia-Lastra, Juan Maria1, 2, Autor
Cook , P.L.3, Autor
Himpsel, F.J.3, Autor
Rubio, Angel1, 4, Autor           
Affiliations:
1Dpto. Física de Materiales, Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Centro de Física de Materiales CSIC-UPV-MPC and DIPC, Universidad del País Vasco, Av. Tolosa 72, E-20018 San Sebastian, Spain , ou_persistent22              
2Department of Physics, Center for Atomic-scale Materials Design, Technical University of Denmark, DK-2800 Lyngby, Denmark , ou_persistent22              
3Department of Physics, University of Wisconsin Madison, 1150 University Ave., Madison, WI 53706 USA , ou_persistent22              
4Theory, Fritz Haber Institute, Max Planck Society, D-14195 Berlin, Germany, ou_634547              

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 Zusammenfassung: Porphyrins are widely used as dye molecules in solar cells. Knowing the energies of their frontier orbitals is crucial for optimizing the energy level structure of solar cells. We use near edge x-ray absorption fine structure (NEXAFS) spectroscopy to obtain the energy of the lowest unoccupied molecular orbital (LUMO) with respect to the N-1s core level of the molecule. A systematic energy shift of the N-1s to LUMO transition is found along a series of 3d metal octaethylporphyrins and explained by density functional theory. It is mainly due to a shift of the N-1s level rather than a shift of the LUMO or a change in the electron-hole interaction of the core exciton. (C) 2010 American Institute of Physics

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Sprache(n): eng - English
 Datum: 2010-07-212010-09-152010-10-202010
 Publikationsstatus: Erschienen
 Seiten: 4
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.3497188
 Art des Abschluß: -

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Titel: The Journal of Chemical Physics
Genre der Quelle: Zeitschrift
 Urheber:
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Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 133 (15) Artikelnummer: 151103 Start- / Endseite: - Identifikator: ISSN: 1520-9032
CoNE: https://pure.mpg.de/cone/journals/resource/991042752807952