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Scalable and precise nano-patterning of graphene is an essential step for graphene-based device fabrication. Hydrogen-plasma reactions have been shown to narrow graphene only from the edges, or to selectively produce circular or hexagonal holes in the basal plane of graphene, but the underlying plasma-graphene chemistry is unknown. Here, we study the hydrogen-plasma etching of monolayer graphene supported on SiO 2 substrates across the range of plasma ion energies using scale-bridging molecular dynamics (MD) simulations based on reactive force-field potential. Our results uncover distinct etching mechanisms, operative within narrow ion energy windows, which fully explain the differing plasma-graphene reactions observed experimentally. Specific ion energy ranges are demonstrated for stable isotropic (~2 eV) versus anisotropic hole growth (~20-30 eV) within the basal plane of graphene, as well as for pure edge etching of graphene (~1 eV). Understanding the complex plasma-graphene chemistry opens up a means for controlled patterning of graphene nanostructures.

Carbon nanotubes (CNTs) are highly promising for strength reinforcement in polymer nanocomposites, but conflicting interfacial properties have been reported by single nanotube pull-out experiments. Here, we report the interfacial load transfer mechanisms during pull-out of CNTs from PMMA matrices, using massively- parallel molecular dynamics simulations. We show that the pull-out forces associated with non-bonded interactions between CNT and PMMA are generally small, and are weakly-dependent on the embedment length of the nanotube. These pull-out forces do not significantly increase with the presence of Stone Wales or vacancy defects along the nanotube. In contrast, low-density distribution of cross-links along the CNT-PMMA interface increases the pull-out forces by an order of magnitude. At each cross-linked site, mechanical unfolding and pull-out of single or pair polymer chain(s) attached to the individual cross-link bonds result in substantial interfacial strengthening and toughening, while contributing to interfacial slip between CNT and PMMA. Our interfacial shear-slip model shows that the interfacial loads are evenly-distributed among the finite number of cross-link bonds at low cross-link densities or for nanotubes with short embedment lengths. At higher cross-link densities or for nanotubes with longer embedment lengths, a no-slip zone now develops where shear-lag effects become important. Implications of these results, in the context of recent nanotube pull-out experiments, are discussed.

Communication: Coalescence of carbon atoms on Cu (111) surface: Emergence of a stable bridging-metal structure motif

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