Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters
Autor
Wei, Jianyu
Kahlal, Samia
Halet, Jean-Francois
Munoz-Castro, Alvaro
Saillard, Jean-Yves
Resumen
The controlled structural modification of ligand-protected gold clusters is evaluated by a proper variation of the size and shape of N-heterocyclic carbene (NHC) ligands. Density functional theory calculations show that the Au13core of [Au13(NHC)8Br4]+can be shaped into an icosahedron and/or a so far unexpected cuboctahedron depending on the sterical effect inferred by the NHC ligand side arms. As a result, the cluster properties can be modified, encouraging further exploration on controlled core isomerization in ligated gold cluster chemistry. © 2022 American Chemical Society. All rights reserved.
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