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Theoretical Analysis of the Mackay Icosahedral Cluster Pd 55 (P i Pr 3 ) 12 (μ 3 ‐CO) 20 : An Open‐Shell 20‐Electron Superatom
Author(s) -
Wei Jianyu,
Marchal Rémi,
Astruc Didier,
Saillard JeanYves,
Halet JeanFrançois,
Kahlal Samia
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202000447
Subject(s) - superatom , jellium , icosahedral symmetry , cluster (spacecraft) , open shell , shell (structure) , electron counting , atomic physics , spherical shell , electronic structure , electron configuration , crystallography , electron , physics , molecular physics , materials science , chemistry , condensed matter physics , nuclear physics , computer science , programming language , composite material
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.