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dc.contributor.authorYaya, A.
dc.contributor.authorEwels, C.
dc.contributor.authorSuarez-Martinez, Irene
dc.contributor.authorWagner, P.
dc.contributor.authorLefrant, S.
dc.contributor.authorOkotrub, A.
dc.contributor.authorBulusheva, L.
dc.contributor.authorBriddon, P.
dc.identifier.citationYaya, 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.

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.publisherAmerican Physical Society
dc.titleBromination of graphene and graphite
dc.typeJournal Article
dcterms.source.titlePhysical Review B
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.accessStatusOpen access

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