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Title: Graphene nanoribbons production from flat carbon nanotubes

Graphene nanoribbons are of great interest for pure and applied sciences due to their unique properties which depend on the nanoribbon edges, as, for example, energy gap and antiferromagnetic coupling. Nevertheless, the synthesis of nanoribbons with well-defined edges remains a challenge. To collaborate with this subject, here we propose a new route for the production of graphene nanoribbons from flat carbon nanotubes filled with a one-dimensional chain of Fe atoms by first principles calculations based on density functional theory. Our results show that Fe-filled flat carbon nanotubes are energetically more stable than non flattened geometries. Also we find that by hydrogenation or oxygenation of the most curved region of the Fe-filled flat armchair carbon nanotube, it occurred a spontaneous production of zigzag graphene nanoribbons which have metallic or semiconducting behavior depending on the edge and size of the graphene nanoribbon. Such findings can be used to create a new method of synthesis of regular-edge carbon nanoribbons.
Authors:
; ;  [1]
  1. Departamento de Física, Universidade Federal do Maranhão, São Luís - MA 65080-805 (Brazil)
Publication Date:
OSTI Identifier:
22492909
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANTIFERROMAGNETISM; ATOMS; CARBON NANOTUBES; DENSITY FUNCTIONAL METHOD; DIAGRAMS; ENERGY GAP; GEOMETRY; GRAPHENE; HYDROGENATION; SYNTHESIS