Bromination of graphene and graphite
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...
| Main Authors: | , , , , , , , |
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| Format: | Journal Article |
| Published: |
American Physical Society
2011
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| Online Access: | http://hdl.handle.net/20.500.11937/20613 |
| _version_ | 1848750356183384064 |
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| author | Yaya, A. Ewels, C. Suarez-Martinez, Irene Wagner, P. Lefrant, S. Okotrub, A. Bulusheva, L. Briddon, P. |
| author_facet | Yaya, A. Ewels, C. Suarez-Martinez, Irene Wagner, P. Lefrant, S. Okotrub, A. Bulusheva, L. Briddon, P. |
| author_sort | Yaya, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T07:35:32Z |
| format | Journal Article |
| id | curtin-20.500.11937-20613 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:35:32Z |
| publishDate | 2011 |
| publisher | American Physical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-206132017-09-13T15:57:55Z Bromination of graphene and graphite Yaya, A. Ewels, C. Suarez-Martinez, Irene Wagner, P. Lefrant, S. Okotrub, A. Bulusheva, L. Briddon, P. 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. 2011 Journal Article http://hdl.handle.net/20.500.11937/20613 10.1103/PhysRevB.83.045411 American Physical Society fulltext |
| spellingShingle | Yaya, A. Ewels, C. Suarez-Martinez, Irene Wagner, P. Lefrant, S. Okotrub, A. Bulusheva, L. Briddon, P. Bromination of graphene and graphite |
| title | Bromination of graphene and graphite |
| title_full | Bromination of graphene and graphite |
| title_fullStr | Bromination of graphene and graphite |
| title_full_unstemmed | Bromination of graphene and graphite |
| title_short | Bromination of graphene and graphite |
| title_sort | bromination of graphene and graphite |
| url | http://hdl.handle.net/20.500.11937/20613 |