Title

Conformation of graphene folding around single-walled carbon nanotubes

RIS ID

125537

Publication Details

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.

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.

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Link to publisher version (DOI)

http://dx.doi.org/10.1007/s00894-018-3630-y