The third conformer of graphane: A first principles DFT based study
arXiv:1007.1864 · doi:10.1103/PhysRevB.83.033404
Abstract
We propose, on the basis of our first principles density functional based calculations, a new isomer of graphane, in which the C-H bonds of a hexagon alternate in 3-up, 3-down fashion on either side of the sheet. This 2D puckered structure called 'stirrup' has got a comparable stability with the previously discovered chair and boat conformers of graphane. The physico-chemical properties of this third conformer are found to be similar to the other two conformers of graphane with an insulating direct band gap of 3.1 eV at the Γ point. Any other alternative hydrogenation of the graphene sheet disrupts its symmetric puckered geometry and turns out to be energetically less favorable.
15 pages, 4 figures
References in corpus (8)
- Electric Field Effect in Atomically Thin Carbon Films
- Two-Dimensional Gas of Massless Dirac Fermions in Graphene
- Control of graphene's properties by reversible hydrogenation
- Graphane: a two-dimensional hydrocarbon
- Hydrogen on graphene: Electronic structure, total energy, structural distortions, and magnetism from first-principles calculations
- Transition Metal-Ethylene Complexes as High-Capacity Hydrogen Storage Media
- Magnetization of Graphane by Dehydrogenation
- Electronic and Structural Analysis of a Stable Hydrogenated BN sheet (BHNH): A First Principles Based Approach
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