Skip to main content
placeholder image

Conformation of graphene folding around single-walled carbon nanotubes

Journal Article


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.

UOW Authors


Publication Date


  • 2018

Citation


  • Dyer, T., Thamwattana, N. & Cox, B. (2018). Conformation of graphene folding around single-walled carbon nanotubes. Journal of Molecular Modeling, 24 (4), 99-1-99-7.

Scopus Eid


  • 2-s2.0-85044517411

Start Page


  • 99-1

End Page


  • 99-7

Volume


  • 24

Issue


  • 4

Place Of Publication


  • Germany

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.

UOW Authors


Publication Date


  • 2018

Citation


  • Dyer, T., Thamwattana, N. & Cox, B. (2018). Conformation of graphene folding around single-walled carbon nanotubes. Journal of Molecular Modeling, 24 (4), 99-1-99-7.

Scopus Eid


  • 2-s2.0-85044517411

Start Page


  • 99-1

End Page


  • 99-7

Volume


  • 24

Issue


  • 4

Place Of Publication


  • Germany