Berlin 2024 – scientific programme

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MA: Fachverband Magnetismus

MA 6: Molecular Magnetism

MA 6.7: Talk

Monday, March 18, 2024, 11:30–11:45, EB 301

Time-dependent density functional theory studies of a Fe(II) spin-crossover complex — •Gérald Kämmerer and Peter Kratzer — Faculty of Physics, University of Duisburg-Essen

Motivated by recent time-resolved experiments, we study the spin-state switching of a Fe(II) spin-crossover complex Fe(pypypyr)₂ from a diamagnetic low-spin (S=0) to a paramagnetic high-spin (S=2) state in the framework of density functional theory (DFT). The calculations were performed with the FHI-Aims code using PBE and HSE functionals. Due to the switching, the bond length Fe-N increases by up to 10%. In addition, excited state calculations have been performed for the electronically low spin state to understand the mechanism of light-induced switching. Molecular dynamics simulations were performed to further investigate the role of ionic motion in the switching. The financial support of the DFG within the SFB 1242 (project B02) and the computational time on the magnitUDE supercomputer system are gratefully acknowledged

Keywords: DFT; spin-crossover molecules; molecular magnetism; Molecular dynamic simulation; Fe(II)