First-principles investigation of graphene fluoride and graphane

Details First-principles investigation of graphene fluoride and graphane First-principles investigation of graphene fluoride and graphane

2010-09-20

arxiv.org/abs/1009.3847v1

Phys. Rev. B 82, 195436 (2010)

Physics

Condensed Matter

Materials Science

6 pages, 3 figures, submitted to PRB

Scientific paper

10.1103/PhysRevB.82.195436

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A new configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Young's moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F.

Affiliated with

Also associated with

No associations

Rating

First-principles investigation of graphene fluoride and graphane 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 First-principles investigation of graphene fluoride and graphane, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles investigation of graphene fluoride and graphane will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-265334