Theoretical analysis of the Mackay icosahedral cluster Pd55(PiPr3)12(μ3-CO)20 An open-shell 20-electron superatom

International audienceThe electronic structure of the spherical Mackay icosahedral nanosized cluster Pd (PiPr ) (μ -CO) is analyzed by using DFT calculations. Results reveal that it can be considered as a regular superatom with a "magic" electron count of 20, characterized by a 1S 1P 1D 2S jellium configuration. Its open shell nature is associated with partial occupation of non-jellium, 4d-type, levels located on the interior of the Pd kernel. This shows that the superatom model can be used to rationalize the bonding and stability of spherical ligated group 10 clusters, despite their apparent 0-electron count