TY - JOUR
T1 - The effect of ligands on the size distribution of copper nanoclusters
T2 - Insights from molecular dynamics simulations
AU - Elishav, Oren
AU - Blumer, Ofir
AU - Vanderlick, T. Kyle
AU - Hirshberg, Barak
N1 - Publisher Copyright:
© 2024 Author(s).
PY - 2024/4/28
Y1 - 2024/4/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85191011522&partnerID=8YFLogxK
U2 - 10.1063/5.0202432
DO - 10.1063/5.0202432
M3 - ???researchoutput.researchoutputtypes.contributiontojournal.article???
C2 - 38647299
AN - SCOPUS:85191011522
SN - 0021-9606
VL - 160
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
M1 - 164301
ER -