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.
|Journal||European Physical Journal D. Atomic, Molecular, Optical and Plasma Physics|
|Publication status||Published - 18 Dec 2021|