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 Pd_{13} and the Pd_8 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.Graphical
Highlights
Metal clusters have fascinated researchers for decades because they mark the transition from the molecular to the bulk regime, are at the heart of many nanomaterials, and can show distinct properties that differ from the corresponding bulk material
Clusters of transition metals are of interest for their magnetic properties [20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35], because small clusters can show magnetic moments per atom that are substantially larger than the ones in the corresponding bulk materials
In this paper we study the magnetic moment of solvated palladium clusters
Summary
Metal clusters have fascinated researchers for decades because they mark the transition from the molecular to the bulk regime, are at the heart of many nanomaterials, and can show distinct properties that differ from the corresponding bulk material Their unique properties have been explored for fundamental reasons [1,2], and for their reactivity [3] and related applications, e. It is of interest to know whether the magnetic moment prevails when the clusters are not in vacuum, but in interaction with surrounding media This question is of interest for a second reason. We investigated small Pd clusters in solution by computationally embedding them in an increasing number of solvent molecules and studying whether and how the magnetic moment changes as a consequence of the interaction.
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