Dresden 2017 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 20: Bio- and Molecular Magnetism

MA 20.10: Vortrag

Dienstag, 21. März 2017, 12:00–12:15, HSZ 301

Efficient ab-initio treatment of magnetism in metal organic frameworks — •Kai Trepte¹, Sebastian Schwalbe², Jens Kortus², and Gotthard Seifert¹ — ¹Technische Universität Dresden, Theoretical Chemistry, Germany — ²Technische Universität Bergakademie Freiberg, Institute for Theoretical Physics, Germany

Metal organic frameworks (MOFs) contain specific metal centers as a secondary building unit (SBU) which are interconnect via organic linkers to form three-dimensional networks. An example of a magnetic MOFs is DUT-8(Ni) (DUT - Dresden University of Technology), where the SBUs are Ni dimers. Initially, we studied the magnetic ground state of the crystalline system [1], which turns out to be antiferromagnetic. Considering that MOFs tend to have rather large unit cell (> 100 atoms), we generated a set of model systems (<30 atoms) which are based on the crystalline structures. These models represent the magnetic properties of the crystals while drastically reducing computational time. Additionally, modifications on the models are easy to implement, allowing the study of different chemical environments or other metal centers and the effect on the magnetic coupling [2]. These investigations show that it is possible to introduce a ferromagnetic/high-spin (HS) coupling into the original system.

Trepte et al., PCCP, vol. 17, pp. 17122-17129, 2015
Schwalbe et al., PCCP, vol. 18, pp. 8075-8080, 2016