Hannover 2013 – scientific programme

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MO: Fachverband Molekülphysik

MO 13: Quantum Chemistry and Molecular Dynamics II

MO 13.3: Talk

Tuesday, March 19, 2013, 14:30–14:45, F 107

From the dimer to bulk -- Chromium bonding revisited — •Rolf Würdemann and Michael Walter — Freiburger Materialforschungszentrum, Freiburg, Germany

The ground-state of the chromium dimer cation has a ferromagnetically aligned spin state, in strong contrast to the ground-state of the anti-ferromagnetically aligned neutral dimer.

We use density functional theory in various different approximations for the exchange-correlation functional on this numerically involved problem. We find that the revPBE and revTPSS approximations are able to predict the spin states of both systems correctly. Based on these results, we rule out the so called dimerization effect in Cr clusters as consequence of the LDA and PBE functionals and rationalize the structure of small chromium clusters from a new viewpoint.