Theoretical Simulation of Atomic-Scale Peeling of Single-Walled Carbon Nanotube from Graphite Surface

Naruo Sasaki; Arihiro Toyoda; Hirooki Saitoh; Noriaki Itamura; Masaya Ohyama; Kouji Miura

doi:10.1380/ejssnt.2006.133

Conference -ISSS-4-

Theoretical Simulation of Atomic-Scale Peeling of Single-Walled Carbon Nanotube from Graphite Surface

Naruo Sasaki, Arihiro Toyoda, Hirooki Saitoh, Noriaki Itamura, Masaya Ohyama, Kouji Miura

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Keywords: Adhesion, Friction, Physical adsorption, Graphite, Carbon nanotube, van der Waals interaction, Covalent bond, Molecular mechanics

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Supplementary material

2006 Volume 4 Pages 133-137

DOI https://doi.org/10.1380/ejssnt.2006.133

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Abstract

Molecular mechanics simulation of atomic-scale peeling of carbon nanotube (CNT) from the graphite substrate surface is performed. We have first obtained the theoretical 'peeling force curve' of the CNT, where the CNT physically adsorbed on the graphite substrate surface is gradually retracted or peeled. In the simulation the single-walled carbon nanotube (SW-CNT) of the (3, 3) armchair type with a length of 40.3 Å comprised of 198 carbon atoms is used. It is clarified that the peeling force curve shows a characteristic behavior mainly dominated by the van der Waals interaction acting between the CNT and the substrate surface. The typical change of the CNT shape during the peeling process, shows a transition from the 'line contact' to the 'point contact', which reflects the covalent bonding interaction. The peeling force curve gives us information of an elementary process of peeling of the CNT. [DOI: 10.1380/ejssnt.2006.133]

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