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• W2574006939 abstract "6 Abstract: We use a density functional theory approach under the local density ap- proximation (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 ad- sorbed 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 coulom- bically repelled from other bromine molecules which acts as a barrier to combina- tion 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" @default.
• W2574006939 created "2017-01-26" @default.
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• W2574006939 date "2016-01-01" @default.
• W2574006939 modified "2023-09-26" @default.
• W2574006939 title "MATERIALS ENGINEERING | RESEARCH ARTICLE A study of polybromide chain formation using carbon nanomaterials via density functional theory approach" @default.
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• W2574006939 hasPublicationYear "2016" @default.
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