Dresden 2011 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 3: Bio- and Molecular Magnetism
MA 3.7: Vortrag
Montag, 14. März 2011, 12:30–12:45, HSZ 401
Magnetic ground state of TM-Ni binuclear complexes studied by of x-ray circular magnetic dichroism and density functional theory — •Karsten Kuepper1, Ulf Wiedwald1, David M. Benoit2, Florian Mögele3, Bernhard Rieger4, and Paul Ziemann1 — 1Institut für Festkörperphysik, Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm — 2Nachwuchsgruppe Theorie im SFB 569, Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm — 3Institut für Materialien und Katalyse, Universität Ulm, Albert-Einstein-Allee 11, D-89081 Ulm — 4WACKER-Lehrstuhl für Makromolekulare Chemie, Technische Universität München, Lichtenbergstraße 4, 85747 Garching bei München
We investigate three planar TM-Ni-C46H68N2O6 (TM=Mn,Fe,Co) molecules [1] by low temperature XMCD revealing in this way the presence of uncompensated magnetic moments. The experiments have been performed at a temperature of 0.6K in order to probe the magnetic ground state properties. Theoretically, we address the energetic ordering of the different possible spin states of the bi-nuclear complexes using (zero-order) relativistic approximation density functional calculations and a triple-zeta quality basis set. These results show that medium-spin states are often favored over low-spin states for most metal combination, in qualitative agreement with our experimental observations.
[1] Florian Mögele et al., Langmuir 25, 13606 (2009).