Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2011-03-17
Phys. Rev. B 83, 045411, 2011
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
Scientific paper
10.1103/PhysRevB.83.045411
We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On 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 pi-cloud. Bromination opens a small (86meV) 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 stabilising normally unstable transient molecular states.
Briddon Patrick R.
Bulusheva L.
Ewels Chris P.
Lefrant S.
Okotrub A.
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