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.

Authors with CRIS profile

Involved external institutions

Universität Salzburg (Paris Lodron Universität Salzburg) Austria (AT)

How to cite

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://dx.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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