Theoretical Analysis of the Mackay Icosahedral Cluster Pd55 (PiPr3 )12 (μ3 -CO)20 : An Open-Shell 20-Electron Superatom.,Chemistry - A European Journal

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Theoretical Analysis of the Mackay Icosahedral Cluster Pd55 (PiPr3 )12 (μ3 -CO)20 : An Open-Shell 20-Electron Superatom.
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2020-04-15 , DOI: 10.1002/chem.202000447
Jianyu Wei ₁ , Rémi Marchal ₁ , Didier Astruc ₂ , Jean-Yves Saillard ₁ , Jean-François Halet ₁ , Samia Kahlal ₁

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The electronic structure of the spherical Mackay icosahedral nanosized cluster Pd55 (PiPr3 )12 (μ3 -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 1S2 1P6 1D10 2S2 jellium configuration. Its open shell nature is associated with partial occupation of non-jellium, 4d-type, levels located on the interior of the Pd55 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.

中文翻译：

Mackay二十面体簇Pd55（PiPr3）12（μ3-CO）20的理论分析：开壳20电子超原子。

使用DFT计算分析了球形Mackay二十面体纳米簇Pd55（PiPr3）12（μ3-CO）20的电子结构。结果表明，它可以看作是具有20个“魔术”电子数的常规超原子，其特征是1S2 1P6 1D10 2S2 j构型。它的开壳性质与位于Pd55内核内部的非4d型非硒水平面的部分占据有关。这表明，尽管它们的表观电子数为0，但超级原子模型仍可用于合理化球形结扎的10族簇的键合和稳定性。

更新日期：2020-04-15

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