Bromination of graphene and graphite

A. Yaya; C. P. Ewels; I. Suarez-Martinez; Ph Wagner; S. Lefrant; A. Okotrub; L. Bulusheva; P. R. Briddon

doi:10.1103/PhysRevB.83.045411

Bromination of graphene and graphite

A. Yaya, C. P. Ewels, I. Suarez-Martinez, Ph Wagner, S. Lefrant, A. Okotrub, L. Bulusheva, P. R. Briddon

Research output: Contribution to journal › Article › peer-review

45 Citations (Scopus)

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 Br₂ 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 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.

Original language	English
Article number	045411
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	83
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.83.045411
Publication status	Published - 21 Jan 2011
Externally published	Yes

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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 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.",

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AU - Yaya, A.

AU - Ewels, C. P.

AU - Suarez-Martinez, I.

AU - Wagner, Ph

AU - Lefrant, S.

AU - Okotrub, A.

AU - Bulusheva, L.

AU - Briddon, P. R.

PY - 2011/1/21

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AB - 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.

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Bromination of graphene and graphite

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