Simulation Studies on the Interaction of Graphene and Gold Nanoparticle

Abstract

In this computational study, the interaction between a single layer graphene sheet and a gold nanoparticle is investigated employing molecular dynamics (MD) simulation at room temperature. The interactions between the graphene and gold nanoparticle were explored for three different types of gold nanoparticle, namely, bare gold nanoparticle, methyl terminated alkane thiol-coated gold nanoparticle and hydroxy terminated alkane thiol-coated gold nanoparticle. The interactions between the graphene and gold nanoparticle have resulted in the adsorption of gold nanoparticle on the surface of graphene. The structural properties of the graphene–gold hybrid nanostructures were found to be influenced by the capping layer of the gold nanoparticle.