Regensburg 2013 – scientific programme
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DF: Fachverband Dielektrische Festkörper
DF 12: Poster 1
DF 12.81: Poster
Tuesday, March 12, 2013, 10:30–13:30, Poster D
Electronic structure and magnetic properties of a macrocyclic dinickel complex — •Kai Trepte, Claudia Loose, and Jens Kortus — Institut für theoretische Physik
We present first-principle density functional theory (DFT) calculations on an triply bridged dinickel complex[1] including a hexaaza-dithiophenolate ligand. All DFT calculations are done using the all-electron NRLMOL program package. We focus on the electronic structure close to the Fermi level and calculate the magnetic exchange coupling J using the Heisenberg hamiltonian H=-2JS1→S2→ (S1→=S2→=1). We compare our results with known trends within this class of molecules[2].
[1] Inorg. Chim. Acta 362 (2009) 793-798
[2] Coord. Chem. Rev. 253 (2009) 2244 - 2260