Berlin 2012 – scientific programme
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KR: Fachgruppe Kristallographie
KR 5: Poster I – including Multiferroics (MA with DF, DS, KR, TT)
KR 5.63: Poster
Tuesday, March 27, 2012, 12:15–15:15, Poster A
Magnetic and transport properties of a series of dinucklear Nickel(II) complexes — •Claudia Loose1, Torsten Hahn1, Jens Kortus1, Jochen Lach2, and Berthold Kersting2 — 1TU Bergakademie Freiberg, Fakultät für Chemie und Physik — 2TU Leipzig, Fakultät für Chemie und Mineralogie
Using first-principle density functional theory (DFT) we examined four different dinucklear Nickel(II) complexes [1] in order to obtain the electronic and magnetic structure with a special focus on spin-dependent transport through these molecules.
We compare results from different exchange correlation functionals (PBE/B3LYP) as implemented in two different packages (NRLMOL/ORCA). Furthermore we investigate the transport properties of those complexes using methods of the non equilibrium Green's function formalism (NEGF).
[1] Coord. Chem. Rev. 253 (2009) 2244 - 2260