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Type: Journal article
Title: Conformation of graphene folding around single-walled carbon nanotubes
Author: Dyer, T.
Thamwattana, N.
Cox, B.
Citation: Journal of Molecular Modeling, 2018; 24(4):1-7
Publisher: Springer
Issue Date: 2018
ISSN: 1610-2940
Statement of
Tom Dyer, Ngamta Thamwattana, Barry Cox
Abstract: The low bending rigidity of graphene facilitates the formation of folds into the structure. This curvature change affects the reactivity and electron transport of the sheet. One novel extension of this is the intercalation of small molecules into these folds. We construct a model incorporating a single-walled carbon nanotube into a sheet of folded graphene. Variational calculus techniques are employed to determine the minimum energy structure and the resulting curves are shown to agree well with molecular dynamics study.
Keywords: Carbon nanotubes; graphene; calculus of variations; elastic energy; van der Waals force
Rights: © Springer-Verlag GmbH Germany, part of Springer Nature 2018
DOI: 10.1007/s00894-018-3630-y
Appears in Collections:Aurora harvest 3
Mathematical Sciences publications

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