Graphene nanoscrolls made from isolated carbon nanotubes with line defects

Abstract

Molecular dynamics simulations demonstrate that graphene nanoscrolls (GNSs) can be fabricated by self-assembly of isolated carbon nanotubes (CNTs) with cut line defects. The scrolling process and energy analysis show that van der Waals interactions and π-π stacking are primary causes. The diameter and length of CNTs should meet some required conditions to guarantee the scroll configuration. The dependence of scroll-forming on temperature and edge structure is also investigated. It is remarkable that fissures with a helical pattern can greatly improve the scrolling ability of CNTs. Cutting defects provide a new way to fabricate pure GNSs without impurity from isolated CNTs.