Morphology of a graphene nanoribbon encapsulated in a carbon nanotube

Morphology of a graphene nanoribbon encapsulated in a carbon nanotube

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....

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Main Authors: F. Furuhashi, K. Shintani
Format: Article
Language:English
Published: AIP Publishing LLC 2013-09-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4821102
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spelling doaj-27d58d07c7584de6ab38db7254655f9f2020-11-25T01:03:33ZengAIP Publishing LLCAIP Advances2158-32262013-09-0139092103092103-1310.1063/1.4821102005309ADVMorphology of a graphene nanoribbon encapsulated in a carbon nanotubeF. Furuhashi0K. Shintani1Department of Mechanical Engineering and Intelligent Systems, University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, JapanDepartment of Mechanical Engineering and Intelligent Systems, University of Electro-Communications, 1-5-1 Chofugaoka, Chofu, Tokyo 182-8585, JapanThe 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. http://dx.doi.org/10.1063/1.4821102
collection DOAJ
language English
format Article
sources DOAJ
author F. Furuhashi
K. Shintani
spellingShingle F. Furuhashi
K. Shintani
Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
AIP Advances
author_facet F. Furuhashi
K. Shintani
author_sort F. Furuhashi
title Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
title_short Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
title_full Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
title_fullStr Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
title_full_unstemmed Morphology of a graphene nanoribbon encapsulated in a carbon nanotube
title_sort morphology of a graphene nanoribbon encapsulated in a carbon nanotube
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2013-09-01
description 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.
url http://dx.doi.org/10.1063/1.4821102
work_keys_str_mv AT ffuruhashi morphologyofagraphenenanoribbonencapsulatedinacarbonnanotube
AT kshintani morphologyofagraphenenanoribbonencapsulatedinacarbonnanotube
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