Regensburg 2016 – wissenschaftliches Programm
MA 48.3: Poster
Donnerstag, 10. März 2016, 15:00–18:00, Poster B1
Tunable magnetism in metal organic frameworks — •Sebastian Schwalbe1, Kai Trepte2, Gotthard Seifert2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Technische Universität Dresden, Theoretical Chemistry, Germany
We present a density functional theory based guideline how to combine local magnetism
represented by single molecule magnets (SMMs), with the three-dimensional nature of metal organic frameworks (MOFs).
Recently, the electronic and magnetic structure of the flexible MOF DUT-8(Ni) was described by Trepte et al. .
Based on our previous work we performed a screening of the metal centers in a model system, which is a good approximation for the secondary building unit (SBU) of DUT-8(Ni). The main result of these calculations is, that the electronic structure of this SBU
is mainly determined and influenced by the metal centers (3d metals).
By varying the metal centers we are able to tune the magnetic properties and obtain
stable non-magnetic, ferromagnetic, anti-ferromagnetic or eventually even metallic SBU.
K. Trepte, S. Schwalbe and G. Seifert, PhysChemChemPhys, vol. 17, pp. 17122-17129, 2015