SKM 2023 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 23: Poster Magnetism I
MA 23.24: Poster
Dienstag, 28. März 2023, 17:00–19:00, P1
Density-functional studies of Cu-based metallacrowns on metal surfaces — •Abolfazl Tavakoli1, Benjamin Stadtmüller1, and Hans Christian Schneider1,2 — 1Department of Physics and OPTIMAS Research Center, TU Kaiserslautern — 2Institute of Physics, Johannes Gutenberg University Mainz
Metallacrowns are a promising material system for single-molecule magnets as they exhibit favorable chemical and structural features. Here, we present a first-principles study of the electronic and magnetic properties of Cu4-Cu metallacrown complexes adsorbed on an Au (111) surface. We benchmark our calculations on the drosophila system CuPc and discuss the changes of the ligand structure and DOS around the metal centers. As an outlook, preliminary results on the Fe4-Cu metallacrown will also be presented.