Small Ligated Organometallic Pd n Clusters (n= 4 - 12): A DFT Investigation

DFT calculations were carried out at the BP86/LANL2DZ level of theory to probe the structures and relative stabilities of small and medium size ligated palladium clusters. Results show that optimized geometries satisfactorily mimic experimental structural data. Observed cluster electron counts generally deviate from the expected Wade-Mingos electron counts because of the presence of several non-conical T-shaped \({\hbox {ML}}_{3}\) fragments in the clusters. These species are thermodynamically stable with substantial HOMO-LUMO gaps