Ligand-Induced Cuboctahedral versus Icosahedral Core Isomerism within Eight-Electron Heterocyclic-Carbene-Protected Gold Nanoclusters
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Updated: Sep 21, 2025
Synthesis of Near-Infrared Emitting Gold Nanoclusters for Biological Applications
Published on: March 22, 2020
Jianyu Wei1, Samia Kahlal1, Jean-François Halet2
1Institut des Sciences Chimiques de Rennes, Univ Rennes, CNRS, UMR 6226, Rennes F-35000, France.
Abstract:
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 Au13 core 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.
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