Theoretical Analysis of the Mackay Icosahedral Cluster Pd₅₅(PiPr₃)₁₂(μ₃‐CO)₂₀: An Open‐Shell 20‐Electron Superatom Article Swipe

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Jianyu Wei , Rémi Marchal , Didier Astruc , Jean‐Yves Saillard , Jean‐François Halet , Samia Kahlal ·

YOU? · · 2020 · Open Access · · DOI: https://doi.org/10.1002/chem.202000447 · OA: W3006672701

The electronic structure of the spherical Mackay icosahedral nanosized cluster Pd 55 (P i Pr 3 ) 12 (μ 3 ‐CO) 20 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 2 1P 6 1D 10 2S 2 jellium configuration. Its open shell nature is associated with partial occupation of non ‐jellium , 4d‐type, levels located on the interior of the Pd 55 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.