Abstract
The valence band structure of different metal-phthalocyanines was investigated by comparing ultraviolet photoelectron spectra at different excitation energies with simulated spectra that take the different photoionization cross-sections at these energies into account. The Kohn-Sham eigenvalue spectra, derived from density functional theory calculations, using hybrid exchange-correlation functionals, were weighted with the photoionization coefficients in accordance with the used excitation energy. By applying these techniques, the differences in the photoelectron spectra using He I and He II radiation can be reproduced and investigated. It will be shown that the 3d-orbitals of the used metal central atom of these molecules have a major influence. The changes at different excitation energies were studied for Fe, Co, and Cu central atoms to describe the chemical tailoring effects.
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Published in the special issue on Applied Surface Analysis with Guest Editor Michael Kopnarski.
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Vogel, M., Schmitt, F., Sauther, J. et al. Photoionization cross-section weighted DFT simulations as promising tool for the investigation of the electronic structure of open shell metal-phthalocyanines. Anal Bioanal Chem 400, 673–678 (2011). https://doi.org/10.1007/s00216-011-4785-x
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DOI: https://doi.org/10.1007/s00216-011-4785-x