Abstract
The morphologies of graphene nanoribbons (GNRs) encapsulated in single-walled carbon nanotubes (SWNTs) are investigated using molecular-dynamics (MD) simulation. The GNRs are assumed to be hydrogen-terminated and formed by connecting polycyclic aromatic hydrocarbons, perylene or coronene molecules. The combined structures consisting of a GNR and an encapsulating SWNT are equilibrated at room temperature. It is shown that if the diameter of a SWNT is larger than the sum of the width of the GNR and twice the length of a C-H bond, a twisted GNR is obtained, whereas if the diameter of a SWNT is smaller than the sum of the two, the cross section of the SWNT cannot maintain its original circular shape and elliptically distorts, and a non-twisted GNR or a twisted GNR of long pitch is obtained. The estimated pitch of a regularly-twisted GNR agrees with the experimentally observed one in order of magnitude.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
