• 文献标题:   Conformation of graphene folding around single-walled carbon nanotubes
  • 文献类型:   Article
  • 作  者:   DYER T, THAMWATTANA N, COX B
  • 作者关键词:   carbon nanotube, graphene, calculus of variation, elastic energy, van der waals force
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:   Univ Newcastle
  • 被引频次:   0
  • DOI:   10.1007/s00894-018-3630-y
  • 出版年:   2018

▎ 摘  要

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.