Carbon nanoscrolls fabricated from graphene nanoribbons using Ni nanowire templates: A molecular dynamics simulation

Carbon nanoscroll (CNS) has aroused the great interest of research in many fields, due to its unique properties and potential industrial applications. However, there exists a number of challenges in the fabrication of CNSs. A molecular dynamics simulation on the fabrication of a CNS from a graphene nanoribbon (GNR) initiated by a nickel nanowire (Ni NW) has been carried out. The GNR twines around the Ni NW and spontaneously scrolls into a CNS with an interlayer distance of 3.417 Å, forming a stable multi-layer core-shell construction. The Ni NW plays a role of activator in the process, resulting in the structural transition of the GNR from 2D to 3D phase. An irreversible deformation of the Ni NW occurs during the self-scrolling process, which induces the nanowire to be more stable.