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

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 retrac...

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Bibliographic Details
Published inE-journal of surface science and nanotechnology Vol. 4; pp. 133 - 137
Main Authors Sasaki, Naruo, Toyoda, Arihiro, Saitoh, Hirooki, Itamura, Noriaki, Ohyama, Masaya, Miura, Kouji
Format Journal Article
LanguageEnglish
Published Tokyo The Japan Society of Vacuum and Surface Science 01.01.2006
Japan Science and Technology Agency
Subjects
Adhesion
Carbon nanotube
Covalent bond
Friction
Graphite
Molecular mechanics
Physical adsorption
van der Waals interaction
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Summary: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]
ISSN:1348-0391
1348-0391
DOI:10.1380/ejssnt.2006.133