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

SP Huang and B Wang and M Feng and XX Xu and XW Cao and YF Wang, SURFACE SCIENCE, 634, 3-8 (2015).

DOI: 10.1016/j.susc.2014.09.016

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 (A) over circle, 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. (C) 2014 Elsevier B.V. All rights reserved.

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