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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

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Rubio,  Angel
Dpto. 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;
Theory, Fritz Haber Institute, Max Planck Society;

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Zitation

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.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0011-29AC-A
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