Structural and Electrical Properties of Molecule-Linked Gold Nanoparticle Assemblies - A Single Interface Model

Abstract

In this thesis an atomistic, single flat particle-particle interface model is applied to investigate the fundamental properties of gold nanoparticle (GNP) assemblies. Using reactive force field molecular dynamics simulations and a tight-binding density functional theory approach, ligand distributions, interparticle distances, and conductance in GNP systems stabilized with various alkanedithiol and alkanemonothiol ligands are examined. The studies are conducted both in the absence of analyte molecules and after their adsorption. Additionally, the work explores the potential of organic radicals as alternative sensing ligands by analyzing their fundamental properties in single-molecule junctions through density functional theory calculations.