Formation of helices in graphene nanoribbons under torsion

Ilia Nikiforov, Benjamin Hourahine, Thomas Frauenheim, Traian Dumitrică

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

We use objective boundary conditions and self-consistent charge density-functional-based tight-binding to simulate at the atomistic scale the formation of helices in narrow graphene nanoribbons with armchair edges terminated with fluorine and hydrogen. We interpret the microscopic data using an inextensible, unshearable elastic rod model, which considers both bending and torsional strains. When fitted to the atomistic data, the simple rod model uses closed-form solutions for a cubic equation to predict the strain energy and morphology at a given twist angle and the crossover point between pure torsion and a helix. Our modeling and simulation bring key insights into the origin of the helical graphene morphologies stored inside of carbon nanotubes. They can be useful for designing chiral nanoribbons with tailored properties.
LanguageEnglish
Pages4083–4087
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume5
Issue number23
Early online date11 Nov 2014
DOIs
Publication statusPublished - 4 Dec 2014

Fingerprint

Nanoribbons
Carbon Nanotubes
Graphite
Torsional stress
Graphene
Strain energy
Charge density
Fluorine
Carbon nanotubes
Boundary conditions
Hydrogen

Keywords

  • objective boundary conditions
  • graphene nanoribbons
  • strain energy
  • morphology

Cite this

Nikiforov, Ilia ; Hourahine, Benjamin ; Frauenheim, Thomas ; Dumitrică, Traian. / Formation of helices in graphene nanoribbons under torsion. In: Journal of Physical Chemistry Letters. 2014 ; Vol. 5, No. 23. pp. 4083–4087.
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Formation of helices in graphene nanoribbons under torsion. / Nikiforov, Ilia; Hourahine, Benjamin; Frauenheim, Thomas; Dumitrică, Traian.

In: Journal of Physical Chemistry Letters, Vol. 5, No. 23, 04.12.2014, p. 4083–4087.

Research output: Contribution to journalArticle

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AU - Frauenheim, Thomas

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