Graphene nanoscrolls (GNS) have obtained a significant interest in recent years (1-3) due to their potential applications in nanotechnology, tribology and bioengineering. In the recent past, it has been shown that GNS can be used to achieve superlubricity- a state with almost zero friction (4). In the present work we employ the metal/non-metal nanoparticles to facilitate the formation of GNS. We have conducted reactive molecular dynamics (RMD) simulations of diamond, nickel, platinum and gold nanoparticles (NPs) placed on the a graphene sheet. Our simulations suggest that the surface chemistry and interactions between nanoparticles and graphene play a crucial in determining the mechanism of scroll formation and the nature of the GNS. The mechanical properties of NP encapsulated GNS are significanlty improved as compared to bare NPs. Our study provides a systematic pathway to design GNS for a wide range of properties.
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4) Berman D. et al. Science, 2015, 6239, 1118-1122