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Structures and electronic states of the aryl radical functionalized graphene have been investigated by means of density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of graphene (GR). Also, the reaction mechanism of aryl radical with GR was investigated. The benzene, biphenyl, pterphenyl, and p-quaterphenyl radicals (denoted by (Bz)n (n=1–4),...
Functionalized fullerene and graphene are known as high-performance molecular devices. In the present study, the structures and electronic states of the alkyl radical functionalized graphene (GR) and fullerenes (C60) have been investigated by means of density functional theory (DFT) method to elucidate the effects of functionalization on the electronic states of carbon materials. Also, the reaction...
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