https://doi.org/10.1140/epjd/s10053-021-00322-1
Regular Article – Clusters and Nanostructures
Magnetic moment quenching in small Pd clusters in solution
1
Theoretical Physics IV, University of Bayreuth, 95440, Bayreuth, Germany
2
Electronic Excitations in Light-Converting Systems, University of Bayreuth, 95440, Bayreuth, Germany
3
MESA+ Institute for Nanotechnology, University of Twente, 7500 AE, Enschede, The Netherlands
c
stephan.kuemmel@uni-bayreuth.de
Received:
4
October
2021
Accepted:
1
December
2021
Published online:
18
December
2021
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 Pd
and the Pd
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.
© The Author(s) 2021
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