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Yaya, A., Ewels, C. P., Suarez-Martinez, I., Wagner, P., Lefrant, S., Okotrub, A., Bulusheva, L. & Briddon, P. R. (2011) Bromination of graphene and graphite. Phys. Rev. B, 83 045411.
Added by: Laurent Cournède (2016-03-10 21:32:21) |
| Type de référence: Article DOI: 10.1103/PhysRevB.83.045411 Numéro d'identification (ISBN etc.): 1098-0121 Clé BibTeX: Yaya2011a Voir tous les détails bibliographiques  |
Catégories: PMN Mots-clés: crystal-structure, intercalation compounds, lattice, phase-transitions, system Créateurs: Briddon, Bulusheva, Ewels, Lefrant, Okotrub, Suarez-Martinez, Wagner, Yaya Collection: Phys. Rev. B |
Consultations : 11/499
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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 Br(2) form where the molecule sits perpendicular to the graphene sheet with an extremely strong molecular dipole. The resultant Br(+)-Br(-) has an empty p(z) orbital located in the graphene electronic pi 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 Br(2) concentration in graphite, finding low-density bromination to be endothermic. Graphene may be a useful substrate for stabilizing normally unstable transient molecular states.
Added by: Laurent Cournède |