Small gold nanoclusters show promise in applications including nanomedicine, catalysis, and in optoelectronics devices. To be useful in some of this fields, gold nanoclusters must be monodispersed. Current production methods, including soft landing and thiol etching, are either extremely expensive or are not selective for the smaller-sized clusters desired. An alternative method shows potential for inexpensive selective synthesis of these small clusters. In phosphine ligand exchange, a ligand with a specific shape is added to a solution of polydisperse ligand protected gold nanoclusters in order to rearrange them into monodisperse clusters. To help identify such ligands, we explore the feasibility of using semi-empirical PM6 molecular dynamics in the CP2K program to model phosphine-ligated gold nanoclusters in methanol solution. Our results show that computationally cheaper PM6 semi-empirical methods estimate potential and thermochemical energies similarly to B3LYP/SDD <i>ab initio</i> computations for Au2(PPh3)2 clusters.

Ligand effects in small gold nanoclusters using CP2K semi-empirical molecular dynamics

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.