Dresden 2026 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 61: Organic molecules on inorganic substrates: electronic, optical and other properties II
O 61.7: Vortrag
Mittwoch, 11. März 2026, 16:30–16:45, HSZ/0201
Magnetic interactions between spins in the Metallacrown CuCu4: bulk vs adsorbed molecule on Au(111) — •Ariyan Tavakoli1, Stefan Lach1, Frederik Pütz1, Dominic Stephan1, Anne Lüpke2, Dominik Laible2, Siegfried Kaidisch3, Andreas Winidischbacher3, Eva Rentschler2, Peter Puschnig3, Christiane Ziegler1, and Hans Christian Schneider1 — 1RPTU University Kaiserslautern-Landau, Germany — 2Johannes Gutenberg University Mainz, Germany — 3University of Graz, Austria
Metal-organic complexes featuring multiple metal ions with unsaturated spin structures are intriguing because of their potential to tune molecular magnetic properties. In this study, we compare the magnetic and electronic properties of the CuCu4 metallacrown [1] in bulk, gas-state, and adsorbed on an Au(111) surface. Using the broken-symmetry approach, we benchmark various (range-separated) hybrid functionals against the computationally efficient GGA+U method to evaluate exchange coupling constants in different states [2]. We compare ultraviolet photoemission spectroscopy (UPS) combined with ab-initio calculations to show how the exchange interactions between Cu spins shift significantly, resulting in a transition from a low-spin state (S = 1/2) in the bulk to a higher-spin state (S = 3/2) on Au(111).
[1] Happ, P.; et al. Phys. Rev. B, 93, 174404 (2016).
[2] Pavlyukh, Y. et al., Phys. Rev. B. 99, 144418 (2019).
Keywords: metallacrown; valence band; spin state; DFT; photoemission