Morphology dependent interaction between Co(ii)-tetraphenylporphyrin and the MgO(100) surface
文献信息
Silviya Ninova, Osman Barış Malcıoğlu, Philipp Auburger, Matthias Franke, Ole Lytken, Hans-Peter Steinrück
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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