[hal-01075297] Molecular mechanics investigations of carbon nanotube and graphene sheet interaction

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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