The photochemical properties of noble metal nanoclusters are highly dependent on the interactions between the metallic core, the protecting ligand layer and the surrounding solvent environment. For instance, it was previously shown that solvent interactions can significantly alter the electronic and structural properties of noble metal clusters. However, the physical origin of these interactions and the mechanism by which they alter the properties of the nanoclusters remain poorly understood. Since the electronic structure of noble metal nanoclusters is driven by quantum effects, it is important to use quantum mechanical methods to model these systems. However, the computational cost of modeling monolayer protected gold nanoclusters in an explicit solvent environment using standard <i>ab initio</i>methods such as density functional theory quickly becomes prohibitive for large systems (hundreds of gold atoms). We present a semi-empirical quantum mechanical approach to model the electronic and structural properties of gold nanoclusters in an explicit solvent environment. In this approach, the nanocluster is modeled using the neglect of diatomic differential overlap (NDDO) integral approximation. The quantum mechanically derived effective fragment potential (EFP) force field is used to model the water solvent interactions. We show that interaction energies between the nanoclusters and solvent molecules are significant and that explicit solvent interactions can alter the physical properties of gold nanoclusters.<br/>

Quantum mechanical modeling of explicitly solvated noble metal nanoparticles

2019 Spring National Meeting

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