The third conformer of graphane: A first principles DFT based study

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.

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