Insight Into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au-13 Superatomic Clusters - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry A Année : 2022

Insight Into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au-13 Superatomic Clusters

Résumé

Atomically precise gold nanoclusters (AuNCs) belong to a relevant area oflering useful templates with tunable properties toward functional nanostructures. In this work, we explored the feasible incorporation of N-heterocyclic carbenes (NHCs), as part of the protecting-ligand shell in AuNCs. Our results, which are based on the substitution of phosphine ligands in experimentally characterized AuNCs by NHCs in various eight-electron superatoms Au-13 and M4Au9 (M = Cu, Ag), indicate similar electronic structure and stability but somewhat diflerent optical properties. These findings support the feasible obtention of novel targets for explorative synthetic eflorts featuring NHC ligands on medium-sized species based on the recurrent Au-13 icosahedral core. The hypothetical species appear to be interesting templates for building blocks in nanostructured materials with tuned properties, which encourage experimental exploration of ligand versatility in homo-and heterometallic superatomic clusters.

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Chimie
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Dates et versions

hal-03553251 , version 1 (25-02-2022)

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Jianyu Wei, Samia Kahlal, Jean-François Halet, Jean-Yves Saillard, Alvaro Munoz-Castro. Insight Into the Stability and Electronic and Optical Properties of N-Heterocyclic Carbene Analogues of Halogen/Phosphine-Protected Au-13 Superatomic Clusters. Journal of Physical Chemistry A, 2022, 126 (4), pp.536-545. ⟨10.1021/acs.jpca.1c09084⟩. ⟨hal-03553251⟩
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