Low energy graphene edge termination via small diameter nanotube formation

Abstract

We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We determine the critical tube size and formation barrier and compare with density functional simulations of other edge terminations including a new reconstructed Klein edge. Simulated high resolution electron microscopy images show why such rolled edges may be difficult to detect. Rolled zigzag edges serve as metallic conduction channels, separated from the neighbouring bulk graphene by a chain of insulating sp${}^3$-carbon atoms, and introduce Van Hove singularities into the graphene density of states.

To appear in Phys. Rev. Lett

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• Electronic, Magnetic and Transport Properties of Graphene Ribbons Terminated by Nanotubes
• Isospin dependent properties of the isotopic chain of Scandium and Titanium nuclei within the relativistic mean-field formalism
• Quenching of the quantum Hall effect in graphene with scrolled edges
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• Optimal model of semi-infinite graphene for ab initio calculations of reactions at graphene edges by the example of zigzag edge reconstruction
• Reconstruction of Zigzag Graphene Edges: Energetics, Kinetics and Residual Defects