Formation of helices in graphene nanoribbons under torsion

Ilia Nikiforov, Benjamin Hourahine, Thomas Frauenheim, Traian Dumitrică

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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.
Original languageEnglish
Pages (from-to)4083–4087
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number23
Early online date11 Nov 2014
Publication statusPublished - 4 Dec 2014


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

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