Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

[Image: see text] In this paper, atomistic molecular dynamics simulations are performed for the systems consisting of functionalized gold nanoparticles (NPs) in a toluene medium. Gold NPs are coated with ligand molecules that have different terminal groups, that is, polar carboxyl (COOH), hydroxyl (OH), amine (NH(2)), and nonpolar methyl (CH(3)). These functional groups are selected to understand the relation between the aggregation behavior of functionalized gold NPs in toluene and the polarity of terminal groups of ligand molecules. The center-of-mass distances between NP pairs, the radial distribution functions, the mean square displacements, the radius of gyration, and the number of hydrogen bonds (H-bond) between ligand molecules are computed. Our simulation results indicate that functionalized gold NPs exhibit different aggregation/dispersion behaviors depending upon the terminal group of ligands.