Monolayer-protected gold nanoparticles (AuNPs) of 144 Au atoms have been modeled with functionalized alkanethiol side groups (undecanyl chain, R = C11H22, and a terminal group), shown in Figure 1. The alkanethiol chains are modeled on the basis of the united atom concept that describes a CH2 group as a single “united” bead. The rigid 114-atom gold core possesses a nearly-spherical polyhedral geometry (rhombicosidodecahedron) based on the previous theoretical suggestion