Molecular dynamics simulations of the morphology transformations in unzipped carbon nanotubes

Highlights: • Unzipping could induce the self-assembly of CNTs. • The unzipped CNTs could scroll into single CNS or two connected CNSs. • The vdW interactions are the main driving forces for the scrolling of the CNTs. Tuning the assembly of carbon nanomaterials to obtain a kaleidoscope of carbon nanostructures is very important and challenging for the development of nanotechnology. Using molecular dynamics simulations method, we studied the morphology transformations of unzipped CNTs with different unzipping patterns. By modulating the unzipping patterns, the CNTs could self-assemble forming graphene nanoribbons and carbon nanoscrolls. From the energy analyzation, we find that the van der Waals interactions are responsible for the assembly of the unzipped CNTs. This unusual self-assembling method for CNTs could provide clues for further studies on the design of novel nanostructures.