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

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

2010-07-12

arxiv.org/abs/1007.1864v1

Physical Review B 83, 033404 (2011)

Physics

Condensed Matter

Materials Science

15 pages, 4 figures

Scientific paper

10.1103/PhysRevB.83.033404

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 {\Gamma} point. Any other alternative hydrogenation of the graphene sheet disrupts its symmetric puckered geometry and turns out to be energetically less favorable.

Affiliated with

Also associated with

No associations

Rating

The third conformer of graphane: A first principles DFT based study does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with The third conformer of graphane: A first principles DFT based study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and The third conformer of graphane: A first principles DFT based study will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-695997