Nanoparticle activated and directed assembly of graphene into a nanoscroll

Graphene nanoscrolls (GNS) have emerged as an important class of materials with applications in the field of lubrication, energy storage devices, and catalysis. However, the formation of GNS even with existing advanced experimental techniques could be very challenging. Here, we investigate the ability of diamond, nickel (Ni), platinum (Pt), and gold (Au) nanoparticles (NPs) in activating, guiding, and stabilizing the GNS by performing reactive molecular dynamics (RMD) simulations. NPs of certain diameters, when placed on a free-standing graphene sheet, can activate either wrapping or scrolling of the graphene. This activation is due to non-bonded interactions between graphene and NPs. However, for a complete wrap and scroll formation and its stabilization both graphene-graphene and NPNP interactions were also critical. Surface atoms of Ni and Pt NPs undergo reconstruction during the wrapping or scrolling of graphene, suggesting that the NP-graphene interactions are more favorable as compared to NPNP and graphene-graphene interactions. We have identified new energy criteria which must be satisfied to facilitate a complete GNS formation for the graphene-NP systems investigated in the present study. Overall, our study can provide a new method to design metal-graphene hybrid materials that can be used for a variety of applications. [Display omitted]