The role of imidazole ligands in stabilizing copper clusters: a study within helium nanodroplets

This study investigates the structural, energetic, and reactivity profiles of copper–imidazole (Cu–Im) clusters within superfluid helium nanodroplets, focusing on the formation of stable “magic-number” clusters. Combining time-of-flight mass spectrometry and density functional theory calculations, the research reveals insights into the coordination interactions between Cu ions and Im ligands, shedding light on the clusters’ geometry and electronic structure. The influence of ligand-to-metal ratio on cluster stability and geometry is also explored, showing that controlling this ratio can fine-tune the clusters’ properties. This approach offers a pathway to creating novel Cu(I)–NHC (N-heterocyclic carbene) clusters with potential applications in catalysis and luminescence. The findings advance the design of stable, reactive metal-organic frameworks and the development of next-generation nanomaterials for various technological applications.