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Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) SurfaceMaria Grazia Betti,
Pierluigi Gargiani,
Carlo Mariani,
Stefano Turchini,
Nicola Zema,
Sara Fortuna,
Arrigo Calzolari,
Stefano Fabris, 2012, original scientific article
Abstract: Iron–phthalocyanine (FePc) molecules deposited on the Au(110) surface self-organize in ordered chains driven by the reconstructed Au channels. The interaction process induces a rehybridization of the electronic states localized on the central metal atom, breaking the 4-fold symmetry of the molecular orbitals of the FePc molecules. The molecular adsorption is controlled by a symmetry-determined mixing between the electronic states of the Fe metal center and of the Au substrate, as deduced by photoemission and absorption spectroscopy exploiting light polarization. DFT calculations rationalize this mixing of the Fe and Au states on the basis of symmetry arguments. The calculated electronic structure reproduces the main experimental spectral features, which are associated to a distorted molecular structure displaying a trigonal bipyramidal geometry of the ligands around the metal center.
Keywords: phthalocyanine, Au(110), gold, surface, DFT, density functional theory, calculation, simulation
Published in RUNG: 13.10.2016; Views: 4846; Downloads: 0
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