The effect of ligands on the size distribution of copper nanoclusters: Insights from molecular dynamics simulations

Oren Elishav, Ofir Blumer, T. Kyle Vanderlick, Barak Hirshberg*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Controlling the size distribution in the nucleation of copper particles is crucial for achieving nanocrystals with desired physical and chemical properties. However, their synthesis involves a complex system of solvents, ligands, and copper precursors with intertwining effects on the size of the nanoclusters. We combine molecular dynamics simulations and density functional theory calculations to provide insights into the nucleation mechanism in the presence of a triphenyl phosphite ligand. We identify the crucial role of the strength of the metal-phosphine interaction in inhibiting the cluster’s growth. We demonstrate computationally several practical routes to fine-tune the interaction strength by modifying the side groups of the additive. Our work provides molecular insights into the complex nucleation process of protected copper nanocrystals, which can assist in controlling their size distribution and, eventually, their morphology.

Original languageEnglish
Article number164301
JournalJournal of Chemical Physics
Volume160
Issue number16
DOIs
StatePublished - 28 Apr 2024

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