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arXiv · 1009.2784

Cones, pringles, and grain boundary landscapes in graphene topology

Yuanyue Liu·Boris I. Yakobson
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Abstract

A polycrystalline graphene consists of perfect domains tilted at angle α to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons and 7-heptagons, often paired up into 5-7 dislocations. Energy G(α) of GB computed for all range 0<=α<=Pi/3, shows a slightly asymmetric behavior, reaching ~5 eV/nm in the middle, where the 5's and 7's qualitatively reorganize in transition from nearly armchair to zigzag interfaces. Analysis shows that 2-dimensional nature permits the off-plane relaxation, unavailable in 3-dimensional materials, qualitatively reducing the energy of defects on one hand while forming stable 3D-landsapes on the other. Interestingly, while the GB display small off-plane elevation, the random distributions of 5's and 7's create roughness which scales inversely with defect concentration, h ~ n^(-1/2)

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Yuanyue Liu, Boris I. Yakobson. 2010-09-14. Cones, pringles, and grain boundary landscapes in graphene topology. https://doi.org/10.1021/nl100988r

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