Full Atomistic Simulation of Cross-Linked Gold Nanoparticle Assemblies

Abstract

Nanoparticles (NPs) comprised of noble metal cores and organic ligands have been widely used in many engineering applications in the recent years due to their exceptional material properties. Numerous studies have explored the tunability of the elastic and electronic transport properties of nano-scale thin films made of gold nanoparticles. However, the nanoscale mechanisms, such as the conformation of ligands, cross-linking behavior, are still not well understood. In this study, we developed a full atomistic modeling approach to construct full atomistic cross-linked gold nanoparticle thin films to explore the nanoscale features and molecular configurations of cross-linked gold nanoparticle assemblies at the nano-scale.