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Savini, G.; Dappe, Y.J.; Öberg, S.; Charlier, J.-C.; Katsnelson, M.I.; Fasolino, A.
Carbon, 2011, 2011-01-00, Letnik: 49, Številka: 1Journal Article
Using ab initio method, which includes van der Waals interactions, we show that turbostratic stacking lowers the corrugation and exfoliation energies. The lower corrugation energy decreases C 44 and gives rise to ultralow friction behaviour in turbostratic graphitic systems. Our results indicate that flakes with turbostratic stacking are easier to exfoliate. Display omitted ► Turbostratic stacking lowers the corrugation and exfoliation energies. ► The lower corrugation energy decreases C 44 and more bending modes are excited. ► Flakes with turbostratic stacking are easier to exfoliate. ► Ultralow friction behaviour is predicted in turbostratic graphitic systems. The thermodynamic and mechanical properties of graphitic systems are strongly dependent on the shear elastic constant C 44. Using state-of-the-art density functional calculations, we provide the first complete determination of their elastic constants and exfoliation energies. We show that stacking misorientations lead to a severe lowering of C 44 of at least one order of magnitude. The lower exfoliation energy and the lower C 44 (more bending modes) suggest that flakes with random stacking should be easier to exfoliate than the ones with perfect or rhombohedral stacking. We also predict ultralow friction behaviour in turbostratic graphitic systems.
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