Dresden 2011 – scientific programme

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MO: Fachverband Molekülphysik

MO 2: Theory: Quantum Chemistry and Molecular Dynamics

MO 2.6: Talk

Monday, March 14, 2011, 11:45–12:00, MER 02

Theoretical investigation of the X-ray adsorption spectra (XAS) of the charged chromium dimer using DFT. — •Rolf Würdemann and Michael Walter — Freiburger Materialforschungszentrum, Freiburg, Germany

Current research using X-ray adsorption spectroscopy (XAS) exhibits a interesting behaviour of the Cr₂⁺ dimer. While one would expect, that the XAS-spectrum of the charged Cr₂⁺ dimer differs from the XAS-spectrum of the neutral atom, the spectra are nearly identical.

Keeping this in mind, we discuss the magnetic ordering, potential energy surface (PES), binding energies and -distances of the charged chromium dimer using DFT with the use of different functionals and compare this to other published work. We also discuss the situation in charged small gold-chromium clusters (Au_nCr⁺, n ≤ 7).