Influence of U doping on the growth behavior, electronic structure and magnetic properties of Pdn (n = 1–12) clusters: a first principles study

The influence of U doping on the structural, electronic and magnetic properties of Pdn clusters was investigated using the spin-polarized DFT including the spin-orbit coupling term. The results reveal significant alterations in the geometry of the Pdn clusters in presence of U. Unlike Pdn, where 3D structure onsets at n = 4, for UPdn−1 cluster, it is at n = 6. The energetics of Pdn and UPdn−1 clusters suggests that the incorporation of U in Pdn clusters not only improves the stability but also quenches the unusual magnetic moment of Pdn clusters. These features have been explained by the strong f-d orbitals interactions.