- Title
- Conformation of graphene folding around single-walled carbon nanotubes
- Creator
- Dyer, Tom; Thamwattana, Ngamta; Cox, Barry
- Relation
- Journal of Molecular Modeling Vol. 24, Issue 4
- Publisher Link
- http://dx.doi.org/10.1007/s00894-018-3630-y
- Publisher
- Springer
- Resource Type
- journal article
- Date
- 2018
- Description
- 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.
- Subject
- carbon nanotubes; graphene; calculus of variations; elastic energy; van der Waals force
- Identifier
- http://hdl.handle.net/1959.13/1388887
- Identifier
- uon:32825
- Identifier
- ISSN:1610-2940
- Rights
- This is a post-peer-review, pre-copyedit version of an article published in the Journal of Molecular Modeling. The final authenticated version is available online at: http://dx.doi.org/10.1007/s00894-018-3630-y.
- Language
- eng
- Full Text
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