Berlin 2015 – scientific programme

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MA: Fachverband Magnetismus

MA 19: POSTER Ia

MA 19.31: Poster

Tuesday, March 17, 2015, 09:30–13:00, Poster A

Theoretical investigation of the magnetic ground state in DUT-8(Ni) — •Kai Trepte and Gotthard Seifert — Technical University of Dresden, Institute for Theoretical Chemistry

Ab initio calculations using density functional theory (DFT) have been carried out to study the magnetic ground state (ferromagnetic (FM) or antiferromagnetic (AFM)) of the metal organic framework (MOF) DUT-8(Ni) [1]. This MOF is flexible, which means that it has an open and a close structure. For these structures the coupling constant J has been calculated in order to identify the energetically favoured magnetic ordering.
The ground state of the open as well as the close structure has been found to be AFM. These theoretical results are in agreement with recent experimental observations using EPR measurements.

[1] Klein, N. et.al., Physical Chemistry Chemical Physics, 12 (2010).