Electronic properties of the partially hydrogenated armchair carbon nanotubes
arXiv:1108.3075 · doi:10.1103/PhysRevB.84.085421
Abstract
By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of 0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.
To appear in Physical Review B
References in corpus (15)
- Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
- The electronic properties of graphene
- Detection of Individual Gas Molecules Absorbed on Graphene
- Energy Band Gap Engineering of Graphene Nanoribbons
- Energy Gaps in Graphene Nanoribbons
- Half-Metallic Graphene Nanoribbons
- Control of graphene's properties by reversible hydrogenation
- Substrate-induced band gap opening in epitaxial graphene
- Graphane: a two-dimensional hydrocarbon
- Gate-induced insulating state in bilayer graphene devices
- Electronic States of Graphene Nanoribbons
- Asymmetry gap in the electronic band structure of bilayer graphene
- Understanding adsorption of hydrogen atoms on graphene
- Two-dimensional semiconducting nanostructures based on single graphene sheets with lines of adsorbed hydrogen atoms
- Structure and stability of small H clusters on graphene