Lookup NU author(s): Professor Patrick Briddon
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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.
Author(s): Yaya A, Ewels CP, Suarez-Martinez I, Wagner P, Lefrant S, Okotrub A, Bulusheva L, Briddon PR
Publication type: Article
Publication status: Published
Journal: Physical Review B
Print publication date: 01/01/2011
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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