A DFT investigation of the structure/electron count relationship in an electron-rich copper nanocluster with unprecedented Cu$_39$ superatomic core - UFR SPM Sciences et Propriétés de la Matière
Article Dans Une Revue Inorganica Chimica Acta Année : 2024

A DFT investigation of the structure/electron count relationship in an electron-rich copper nanocluster with unprecedented Cu$_39$ superatomic core

Résumé

This paper reports a DFT computational analysis of the richest in electron ever known thiolate-protected copper nanocluster that was recently reported by Liu, Huang and coworkers as being [Cu$_{75}$(S-Adm)$_{32}$]$^{2+}$. Our calculations suggest that this compound is most likely the closed-shell trication [[Cu$_{75}$(S-Adm)$_{32}$]$^{3+}$ and that it is a 40-electron superatom with the 1S$^2$ 1P$^6$ 1D$_{10}$ 2S$^2$ 1F$^{14}$ 2P$^6$ configuration. This electron count is associated with an unprecedented multishell [Cu$_{39}$]$^-$ = Cu@Cu$_{14}$(tetrakis hexahedron)@Cu$_{24}$(truncated octahedron) superatomic core. This core is protected by 32 thiolate ligands and 36 Cu(I) metal centers which are coordinated to two or three sulfur lone pairs.
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Dates et versions

hal-04506303 , version 1 (11-09-2024)

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Bachir Zouchoune, Mohamed Amine Zerizer, Jean-Yves Saillard. A DFT investigation of the structure/electron count relationship in an electron-rich copper nanocluster with unprecedented Cu$_39$ superatomic core. Inorganica Chimica Acta, 2024, 565, pp.122001. ⟨10.1016/j.ica.2024.122001⟩. ⟨hal-04506303⟩
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