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MA: Fachverband Magnetismus
MA 34: Molecular Magnetism
MA 34.6: Vortrag
Donnerstag, 20. März 2025, 10:45–11:00, H18
CuCu4 metallacrowns on the Au(111) surface: A density functional study — •Ariyan Tavakoli1, Stefan Lach1, Benjamin Stadtmüller2, Christiane Ziegler1, Peter Puschnig3, and Hans Christian Schneider1 — 1Department of Physics and Research Center OPTIMAS, University of Kaiserslautern-Landau, Kaiserslautern, Germany — 2Experimentalphysik II, Institute of Physics, Augsburg University, Augsburg, Germany — 3Department of Physics, University of Graz, Graz, Austria
Metallacrowns [1] combine chemical and structural features that make them a promising material system for single-molecule magnets. Here, we present a first-principles study of the electronic and magnetic properties of the metallacrown (HNEt3 )2CuII [12-MCYN(Shi)-4] (Y=CuII), in short CuCu4, in the gas phase and on the Au(111) surface. First, we study the magnetic properties of CuCu4 metallacrown in the gas phase by applying the broken symmetry approach [2], where we benchmark the performance of various (range-separated) hybrid functionals compared to the computationally cheaper GGA+U approach. In the second step, we explore the magnetic configurations of CuCu4 metallacrown adsorbed on an Au(111) surface using density functional theory (DFT) with GGA+U framework. The analysis highlights the changes of the ligand structure and the density of state (DOS) around the metal centers by a comparison between the isolated molecule and the adsorbed one on the surface.
[1] B. R. Gibney et al., Inorganic Chemistry 33 (1994). [2] Pavlyukh, Y. et al., PhysRevB. 99, 144418 (2019).
Keywords: Metallacrowns; Density functional theory (DFT); Magnetic properties; Broken symmetry approach; Exchange–correlation functionals