Morphology of a graphene nanoribbon encapsulated in a carbon nanotube | Zendy

F. Furuhashi | Zendy; K. Shintani | Zendy

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Morphology of a graphene nanoribbon encapsulated in a carbon nanotube

Author(s) -

F. Furuhashi,

K. Shintani

Publication year - 2013

Publication title -

aip advances

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.421

H-Index - 58

ISSN - 2158-3226

DOI - 10.1063/1.4821102

Subject(s) - coronene , carbon nanotube , graphene , materials science , graphene nanoribbons , perylene , molecular dynamics , molecule , morphology (biology) , chemical physics , nanotechnology , hydrogen bond , molecular physics , computational chemistry , chemistry , organic chemistry , biology , genetics

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

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