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Topic

A Direct Dynamics Approach to Studying Mechanisms in Gold Nanoclusters

Department of Chemistry

Date & location

• Tuesday, August 11, 2026
• 10:30 A.M.
• Clearihue Building, Room B021

Examining Committee

Supervisory Committee

• Dr. Irina Paci, Department of Chemistry, ������Ƶ (Supervisor)
• Dr. Alexandre Brolo, Department of Chemistry, ������Ƶ (Member)

External Examiner

• Dr. Devika Chithrani, Department of Physics and Astronomy, ������Ƶ

Chair of Oral Examination

• Dr. Peter Dukes, Department of Mathematics and Statistics, ������Ƶ

Abstract

This thesis details a direct dynamic approach to studying mechanisms governing the structure of gold nanoclusters. In this work, we paired a semi-empirical potential, with a direct dynamics method to study two relevant chemical reactions: intercluster exchange reactions and ligand exchange reactions. Through this work, we were able to elucidate various mechanisms, offering insight into the phenomena that govern the design of complex metallic nanoclusters. Furthermore, we provide a framework for utilizing direct dynamics methods to study large nanomaterials, something we don’t believe has been done before. This work will help to inform the design of increasingly complex nanoclusters, while also inspiring a new approach to studying materials of this class computationally. The chapters in this thesis are as follows:

Chapter 1 Introduces the monolayer-protected gold nanocluster, with an emphasis on the different reactions used to tune their properties. We also highlight the gaps in the literature with respect to various reaction mechanisms.

Chapter 2 introduces molecular dynamics, direct dynamics and the xTB-GFN1 method. These are the various computational tools used in the bulk of this thesis work.

Chapter 3 covers the first project of my thesis, the mechanism of intercluster exchange reactions whereby silver atoms are exchanged for gold atoms between doped and undoped clusters.

Chapter 4 covers the second project of my thesis, ligand exchange reactions on gold nanoclusters. We explore the mechanism for exchange of phenylethanethiol ligands for various para-substituted thiophenol derivatives.

Chapter 5 explores hydrogen binding in molecules used in self-assembled monolayers, specifically how to suppress aggregation. This work was done in collaboration with the Saidaminov group at ������Ƶ.

Chapter 6 summarizes this thesis followed by a brief discussion of potential directions for future work.