Dresden 2011 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 33: Focus Session "Spins in Organic Materials I" (jointly with DS)
MA 33.5: Vortrag
Mittwoch, 16. März 2011, 12:45–13:00, GER 37
Structural and magnetic properties of trinuclear-Cu(II)-complexes — •Torsten Hahn1, Tobias Rueffer2, and Vladislav Kataev3 — 1Institute for Theoretical Physics, TU Bergakademie Freiberg, Germany — 2Department of Chemistry, Chemnitz University of Technology, Germany — 3Leibniz Institute for Solid State and Materials Research Dresden, Germany
The magnetic super-exchange interactions in Cu(II) bis(oxamato) and bis(oxamidato) complexes [1] are shown to be highly sensitive to structural modifications coordinating close to the central copper. This work presents a detailed theoretical investigation of the influence of such modifications of the molecular structure on the magnetic coupling by means of DFT using the broken symmetry approach. The relation between structural parameters, the local spin density and the corresponding magnetic exchange parameters is discussed and compared to experimental results from EPR studies and magnetic measurements. Special attention was paid to the relationship between the spin population of the monomeric building blocks and the trends of the exchange interaction in case of the corresponding trinuclear complexes. Furthermore, the use of a simplified transport model based on the Non-Equilibrium-Green-Functions formalism delivers first insights into transport properties of these complexes for possible spintronic applications.
Funding by the DFG via the research unit 1154 "Towards Molecular Spintronics" is gratefully acknowledged.
[1] B. Braeuer, et. al., Inorg. Chem. 47, 6633 (2008)