Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface

Ninova S, Malcıoğlu OB, Auburger P, Franke M, Lytken O, Steinrück HP, Bockstedte M (2021)


Publication Type: Journal article

Publication year: 2021

Journal

Book Volume: 23

Pages Range: 2105-2116

Journal Issue: 3

DOI: 10.1039/d0cp04859c

Abstract

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 density-functional 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 low-coordinated sites and their properties in the adsorption of CoTPP on the MgO(100) surface.

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APA:

Ninova, S., Malcıoğlu, O.B., Auburger, P., Franke, M., Lytken, O., Steinrück, H.-P., & Bockstedte, M. (2021). Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface. Physical Chemistry Chemical Physics, 23(3), 2105-2116. https://doi.org/10.1039/d0cp04859c

MLA:

Ninova, Silviya, et al. "Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface." Physical Chemistry Chemical Physics 23.3 (2021): 2105-2116.

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