6533b85afe1ef96bd12b9827
RESEARCH PRODUCT
Spiral graphone and one sided fluorographene nano-ribbons
Mehdi Neek-amalMehdi Neek-amalFrançois M. PeetersJavad BeheshtianFarzaneh ShayeganfarSandeep Kumar SinghJan H. Lossubject
Materials scienceCondensed Matter - Mesoscale and Nanoscale PhysicsGrapheneBand gapPhysicsAb initioFOS: Physical sciencesNanotechnologyCondensed Matter PhysicsMolecular physicsElectronic Optical and Magnetic Materialslaw.inventionchemistry.chemical_compoundchemistryZigzaglawMesoscale and Nanoscale Physics (cond-mat.mes-hall)GraphaneMolecular orbitalFluorographeneHOMO/LUMOdescription
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 $T$=1000\,K.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-01-01 |