Formation of carbon nanoscrolls from graphene nanoribbons : a molecular dynamics study
Wang, Y., Zhan, H.F., Yang, C., Xiang, Y., & Zhang, Y.Y. (2015) Formation of carbon nanoscrolls from graphene nanoribbons : a molecular dynamics study. Computational Materials Science, 96(Part A), pp. 300-305.
Carbon nanoscrolls (CNSs) are one of the carbon-based nanomaterials similar to carbon nanotubes (CNTs) but are not widely studied in spite of their great potential applications. Their practical applications are hindered by the challenging fabrication of the CNSs. A physical approach has been proposed recently to fabricate the CNS by rolling up a monolayer graphene nanoribbon (GNR) around a CNT driven by the interaction energy between them. In this study, we perform extensive molecular dynamics (MD) simulations to investigate the various factors that impact the formation of the CNS from GNR. Our simulation results show that the formation of the CNS is sensitive to the length of the CNT and temperature. When the GNR is functionalized with hydrogen, the formation of the CNS is determined by the density and distribution of the hydrogen atoms. Graphyne, the allotrope of graphene, is inferior to graphene in the formation of the CNS due to the weaker bonds and the associated smaller atom density. The mechanism behind the rolling of GNR into CNS lies in the balance between the GNR–CNT van der Waals (vdW) interactions and the strain energy of GNR. The present work reveals new important insights and provides useful guidelines for the fabrication of the CNS.
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|Item Type:||Journal Article|
|Keywords:||Carbon nanoscroll;, Graphene nanoribbon;, Carbon nanotube; , Hydrogen functionalization; , Graphyne;, Molecular dynamics simulation|
|Subjects:||Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MATERIALS ENGINEERING (091200)
Australian and New Zealand Standard Research Classification > ENGINEERING (090000) > MECHANICAL ENGINEERING (091300)
Australian and New Zealand Standard Research Classification > TECHNOLOGY (100000) > NANOTECHNOLOGY (100700) > Nanoscale Characterisation (100712)
|Divisions:||Current > Schools > School of Chemistry, Physics & Mechanical Engineering
Current > QUT Faculties and Divisions > Science & Engineering Faculty
|Copyright Owner:||Copyright 2014 Elsevier B.V.|
|Deposited On:||26 Nov 2014 22:11|
|Last Modified:||01 Dec 2014 00:19|
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