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Atom-resolved electronic spectra for Alq3 from theory and experiment
1998
Applied Physics Letters
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The electronic structure of Alq 3 is investigated using density functional theory-based calculations, photoemission and near-edge x-ray absorption fine structure. The distinct features of the observed spectra are understood in terms of contributions from the different atoms and molecular orbitals. Fingerprints of the molecular bonding and of the individual atoms are identified. These results are meant to be a reference for the monitoring of chemical processes that Alq 3 may undergo during
doi:10.1063/1.121119
fatcat:6afr7gpaj5a6zi5zr2kxsdnjcq