Dresden 2017 – wissenschaftliches Programm
MA 68.3: Poster
Freitag, 24. März 2017, 09:30–13:00, P2-OG4
Tuneable electronic structure and molecular 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 an ab-initio density functional theory study and show how it is possible to tune the electronic structure
and with that the local magnetism represented by single molecule magnets (SMMs) within three-dimensional metal organic frameworks (MOFs).
The electronic and magnetic properties of the flexible MOF DUT-8(Ni) [1,2] were described by Trepte et al. .
Based on this work we performed a screening of the metal centers in a special model system , which is a good approximation for the electronic and magnetic properties of DUT-8(Ni).
A major result of these calculations is that the electronic structure is mainly determined and influenced by the metal centers (3d metals).
By changing the metal centers inside the SBU we are able to adjust magnetic properties and obtain
stable ferromagnetic, anti-ferromagnetic or eventually even metallic secondary building units.
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V. Bon et al., PCCP, vol. 17, pp. 17471-17479, 2015
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S. Schwalbe et al., PCCP, vol. 18, pp. 8075-8080, 2016