Morphology dependent interaction between Co(II)-tetraphenylporphyrin and the MgO(100) surface
Sprache des Titels:
Englisch
Original Kurzfassung:
Porphyrins are key elements in organic?inorganic hybrid systems for a wide range of applications.
Understanding their interaction with the substrate gives a handle on structural and electronic device
properties. Here we investigate a single transition-metal porphyrin, namely Co(II)-tetraphenylporphyrin
(CoTPP), on the MgO(100) surface and the effect of multilayer film formation within hybrid densityfunctional
theory and many-body perturbation theory. We focus on the relevant adsorption sites,
simulate their photoemission spectra as a key fingerprint and compare with experiments on MgO(100)
films on Ag(100). While we find only weak interaction between the cobalt centre and terrace sites on the
MgO(100) surface, a strong interaction manifests itself with the low-coordinated sites. This leads to
distinct features in both the valence and core-level regions of the electronic structure, as observed in
the ultraviolet and X-ray photoemission spectra, corroborated by simulated spectra and calculated
cobalt core-level shifts. Our work thus demonstrates the relevance of morphology-related lowcoordinated
sites and their properties in the adsorption of CoTPP on the MgO(100) surface.
Forschungs-