Stuttgart 2012 – scientific programme

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MO: Fachverband Molekülphysik

MO 3: Quantum Chemistry

MO 3.5: Talk

Monday, March 12, 2012, 15:15–15:30, V38.02

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

Current research using X-ray adsorption spectroscopy (XAS) exhibits a interesting behaviour of the Au₂ Cr⁺ molecule. While one would expect, that the XAS-spectrum of the charged Au₂ Cr⁺ dimer differs from the XAS-spectrum of the neutral chromium atom, the spectra are nearly identical. This effect is also known from the charged chromium dimer, where the spectra of the charged dimer and the neutral atom where nearly identical.

Keeping this in mind, we discuss the magnetic ordering, potential energy surface (PES), binding energies and -distances of the charged Au₂ Cr⁺ molecule using DFT and compare this with other small Au_n Cr⁺ molecules (n<=5) and the charged chromium dimer.