Unraveling mechanics of armchair and zigzag graphene nanoribbons

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The unraveling process of armchair and zigzag graphene nanoribbons (GNRs) was studied with molecular dynamics simulations using the Adaptive Intermolecular Reactive Empirical Bond Order Potential for carbon–carbon bond. Simulations were performed at 300°K, with GNR length and width varying from 2.5 nm to 15 nm in 2.5 nm increments. In these simulations, the unraveling of the GNRs was started from two positions; the corner or the middle of the top side. Force–displacement relationship was analyzed for the terminal atom of the unraveling chains. For armchair GNRs (AGNRs) that were unraveled from the corner, the force required for the onset of the unraveling is in the range of 4.279–5.045 eV/Å, and the observed failure force in the carbon chain is in the range of 5.553–5.963 eV/Å. Unraveling will not happen when AGNRs are unraveled from the middle, and zigzag GNRs (ZGNRs) are unraveled either from corner or middle. For the latter cases, the bond between the terminal atom and GNR sheet breaks under the stretching force, and only one carbon atom can be pulled out from the GNR sheet. The size effect of width and length on the unraveling process was also studied. Simulations show that size has a trivial effect on unraveling. Comparison between unraveling of AGNRs and ZGNRs indicates that AGNRs are perfect structure to produce Monatomic Carbon Chains, while ZGNRs are more stable and are good candidate for graphene nanodevices that are free from unraveling disintegration.