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Molecular mechanics investigations of carbon nanotube and graphene sheet interaction

Abstract : The interaction between a carbon nanotube ͑CNT͒ and a graphene sheet is investigated to describe the contact properties between a CNT atomic force microscope ͑AFM͒ tip and a graphite surface. The energy of the whole system is calculated using MM+ molecular mechanical modeling. With the numerical calculations, one explores the sliding motion of the CNT on the graphene sheet either at the CNT apex or with a given CNT length contacting the surface. The aim is to mimic the AFM CNT tip scanning a graphite surface. To do so we calculate the energy barriers, the tips have to overcome to achieve a full translation. The results show that the barrier heights markedly depend on the contact length between the CNT and the graphene but show a weak dependence, if any, on the CNT tube diameter.
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https://hal.archives-ouvertes.fr/hal-01075297
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PRB80_245421_2009.pdf
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Mahamadou Seydou, Sophie Marsaudon, Julien Buchoux, Jean Pierre Aimé, Anne Marie Bonnot. Molecular mechanics investigations of carbon nanotube and graphene sheet interaction. Physical Review B : Condensed matter and materials physics, American Physical Society, 2009, 80, pp.245421. ⟨10.1103/PhysRevB.80.245421⟩. ⟨hal-01075297⟩

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