Magnetic moment quenching in small Pd clusters in solution

Titelangaben

Hammon, Sebastian ; Leppert, Linn ; Kümmel, Stephan:
Magnetic moment quenching in small Pd clusters in solution.
In: The European Physical Journal D. Bd. 75 (2021) Heft 12 . - 309.
ISSN 1434-6079
DOI: https://doi.org/10.1140/epjd/s10053-021-00322-1

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Abstract

Small palladium clusters in vacuum show pronounced magnetic moments. With the help of
Born–Oppenheimer molecular dynamics simulations based on density functional theory, we investigate for
the paradigmatic examples of the Pd13 and the Pd8 cluster whether these magnetic moments prevail when
the clusters are solvated. Our results show that the interaction with acetophenone quenches the magnetic
moment. The reduction of the magnetic moment is a direct consequence of the electronic interaction
between the Pd clusters and the solvent molecules, and not an indirect effect due to a different cluster
geometry being stabilized by the solvation shell.