期刊
COGENT ENGINEERING
卷 3, 期 1, 页码 -出版社
TAYLOR & FRANCIS AS
DOI: 10.1080/23311916.2016.1261509
关键词
DFT; LDA; polybromides; carbon nanomaterials
资金
- Pays de la Loire region, France
- Institute de Materiaux (IMN), University of Nantes, France
- Office of Research, Innovation and Development (ORID), University of Ghana [URF/7/029/2013-2014]
- EU IRSES Project [612577]
We use a density functional theory approach under the local density approximation (DFT/LDA) to describe the formation of polybromide chain structures, their stretching frequency modes and charge transfer induced by the interaction of these molecules with a graphene sheet. In many cases, we find polybromides to be more thermodynamically stable than the equivalent Br-2 molecular structures adsorbed on graphene sheet. This results in lower frequency stretch modes at around 170-190 cm(-1). We propose that these are rarely observed experimentally due to the bromination techniques used, which introduces molecular Br-2 into the carbon host material. Charge transfer with their host material means that these molecules and their associated hole charge in the neighbouring carbon materials, are then coulombically repelled from other bromine molecules which acts as a barrier to combination into polybromides. Our calculated barrier for polybromide formation ( 2Br(2)-> Br-4) on a graphene sheet was 0.35 eV which is an exothermic process with an enthalpy
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