Bromination of graphene and graphite
| dc.contributor.author | Yaya, A. | |
| dc.contributor.author | Ewels, C. | |
| dc.contributor.author | Suarez-Martinez, Irene | |
| dc.contributor.author | Wagner, P. | |
| dc.contributor.author | Lefrant, S. | |
| dc.contributor.author | Okotrub, A. | |
| dc.contributor.author | Bulusheva, L. | |
| dc.contributor.author | Briddon, P. | |
| dc.date.accessioned | 2017-01-30T12:20:08Z | |
| dc.date.available | 2017-01-30T12:20:08Z | |
| dc.date.created | 2011-01-30T20:03:28Z | |
| dc.date.issued | 2011 | |
| dc.identifier.citation | Yaya, A. and Ewels, C. and Suarez-Martinez, I. and Wagner, Ph. and Lefrant, S. and Okotrub, A. and Bulusheva, L. and Briddon, P.R. 2011. Bromination of graphene and graphite. Physical Review B. 83: pp. 045411-1-045411-5. | |
| dc.identifier.uri | http://hdl.handle.net/20.500.11937/20613 | |
| dc.identifier.doi | 10.1103/PhysRevB.83.045411 | |
| dc.description.abstract |
We present a density-functional theory study of low-density bromination of graphene and graphite, finding significantly different behavior in these two materials. In graphene, we find a new Br2 form where the molecule sits perpendicular to the graphene sheet with an extremely strong molecular dipole. The resultant Br+-Br- has an empty pz orbital located in the graphene electronic π cloud. Bromination opens a small (86-meV) band gap and strongly dopes the graphene. In contrast, in graphite, we find Br2 is most stable parallel to the carbon layers with a slightly weaker associated charge transfer and no molecular dipole. We identify a minimum stable Br2 concentration in graphite, finding low-density bromination to be endothermic. Graphene may be a useful substrate for stabilizing normally unstable transient molecular states. | |
| dc.publisher | American Physical Society | |
| dc.title | Bromination of graphene and graphite | |
| dc.type | Journal Article | |
| dcterms.source.volume | 83 | |
| dcterms.source.startPage | 045411 | |
| dcterms.source.endPage | 1 | |
| dcterms.source.issn | 10980121 | |
| dcterms.source.title | Physical Review B | |
| curtin.department | Nanochemistry Research Institute (Research Institute) | |
| curtin.accessStatus | Open access |