Mainz 2026 – wissenschaftliches Programm

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A: Fachverband Atomphysik

A 35: Cluster and Nanoparticles (joint session MO/A)

A 35.1: Hauptvortrag

Donnerstag, 5. März 2026, 15:15–15:45, P 105

Charge and electronics in molecule activation by transition metal clusters — •Gereon Niedner-SChatteburg, Nils Wolfgramm, and Christoph van Wüllen — Fachbereich Chemie, RPTU Kaiserslautern-Landau, 67663 Kaiserslautern

Isolated transition metal clusters (TMCs) serve as well established proxys for the characterization of elementary reaction steps and intermediates. The charge states of such clusters are subject of debate ever since. We have developed and applied a cryo trapping technique [1] that allowed us to characterize size selected TMCs and their adsorbates for their kinetic and spectroscopic properties [2-8]. Electronic characterization arose through novel X-ray techniques which we have brought to gas TMCs [9]. We have recently started a systematic quantum chemical survey of electronic effects along the N_2 activating reaction pathways of some selected clusters [10], and the conceptual findings of this survey shall be presented and discussed. [1] 10.1016/B978-0-12-814013-0.00019-3; [3] 10.1039/c5cp00047e; [2] 10.1021/acs.jpcc.6b12167; 10.1063/1.4997403 ; 10.1063/1.4997407; [5] 10.1007/s11244-017-0865-2 ; 10.1080/00268976.2021.1953172; [4] 10.1063/5.0064965 ; 10.1063/5.0064966; [5] 10.1063/5.0075289 ; 10.1063/5.0075286; [7] 10.1039/D0CP06208A ; 10.1063/5.0157218 ; 10.1063/5.0157217; [8] 10.1021/acs.jpclett.8b00093 ; submitted to Helv. Chim. Act. (2025); [9] 10.1103/PhysRevLett.107.233401 ; 10.1039/C5CP01923K ; 10.1063/1.4929482; [10] to be published

Keywords: metal clusters; reactivity; DFT modelling