Spiral graphone and one sided fluorographene nano-ribbons
arXiv:1303.2260 · doi:10.1103/PhysRevB.87.075448
Abstract
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite arm-chair like hydrogenated/fluorinated graphene (AC-GO/AC-GF) and boat like hydrogenated/fluorinated graphene (B-GO/B-GF) (nano-ribbons which are periodic along the zig-zag direction) are unstable and spontaneously transform into spiral structures. We find that rolled, spiral B-GO and B-GF are energetically more favorable than spiral AC-GO and AC-GF which is opposite to the double sided flat hydrogenated/fluorinated graphene, i.e. graphane/fluorographene. We found that the packed, spiral structures exhibit unexpected localized HOMO-LUMO at the edges with increasing energy gap during rolling. These rolled hydrocarbon structures are stable beyond room temperature up to at least =1000\,K.
Phys. Rev. B 87, 075448 (2013)
References in corpus (13)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Control of graphene's properties by reversible hydrogenation
- Graphane: a two-dimensional hydrocarbon
- Fluorographene: Two Dimensional Counterpart of Teflon
- Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
- First-principles investigation of graphene fluoride and graphane
- Graphene to Graphane: A Theoretical Study
- Twisting Graphene Nanoribbons into Carbon Nanotubes
- Thermal rippling behavior of graphane
- Lattice thermal properties of Graphane: thermal contraction, roughness and heat capacity
- Electronic and magnetic properties of superlattices of graphene/graphane nanoribbons with different edge hydrogenation
- Graphene edge structures: Folding, scrolling, tubing, rippling and twisting