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Bromination of graphene and graphite

Lookup NU author(s): Professor Patrick Briddon

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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 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.

Publication metadata

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

Year: 2011

Volume: 83

Issue: 4

Print publication date: 01/01/2011

ISSN (print): 1098-0121

ISSN (electronic): 1550-235X

Publisher: American Physical Society

URL: http://dx.doi.org/10.1103/PhysRevB.83.045411

DOI: 10.1103/PhysRevB.83.045411

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