Erlangen 2022 – scientific programme
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MO: Fachverband Molekülphysik
MO 3: Electronic I
MO 3.1: Invited Talk
Monday, March 14, 2022, 16:30–17:00, MO-H5
Electronic Properties of Small Gold Cluster Cations — •Marko Förstel1, Kai Pollow1, Taarna Studemund1, Nima-Noah Nahvi1, Nikita Kavka2, Roland Mitric2, and Otto Dopfer1 — 1TU Berlin, Berlin, Germany — 2Uni Würzburg, Würzburg, Germany
Recent instrumental improvements allow us to take a close look at the properties of excited states of metal cluster ions.[1] The electronic properties of these clusters are of particular interest, as they vary greatly depending on geometry and composition. Thus they hold great potential towards tailored optical or catalytic properties. Unfortunately, theoretical predictions of their properties can be tricky due to relativistic effects and a strong multi-reference character. Detailed experimental information are thus of particular importance.
In this talk we discuss optical spectra of small gold cluster cations and compare them with those obtained by various quantum chemical calculations. We show that TD-DFT calculations make robust predictions only in special cases and even mislead in others.[2] Furthermore, we discuss the interaction of the clusters with atomic and molecular ligands in the ground and excited states using the example of Au2+-X with X = Ar, N2 and N2O. It can be seen that the Au2+ - ligand interaction is weak in the ground state and decreases even further in the excited state.[3,4]
[1] Förstel et al. Rev. Sci. Instr. 88, 2017 [2] Förstel et al. Angew. Chem. Int. Ed. 58, 2019 [3] Förstel et al. Angew. Chem. Int. Ed. 123, 2020 [4] Förstel et al. Chem. Eur. J. 27, 2021