Understanding reactivity, aromaticity and absorption spectra of carbon cluster mimic to graphene: a DFT study

摘要

Effect of doping B and/or N on the reactivity, aromaticity and absorption spectra of graphene and functionalized (–OH and –COOH) carbon cluster mimicking graphene is studied using DFT, DFRT and TD-DFT. As expected, doping B and/or N resulted in substantial changes in the reactivity (both local and global) and aromaticity of the considered graphene and functionalized graphene. The absorption spectra of graphene and functionalized graphene are obtained in the UV-visible-IR region and significant blue and red shift is observed depending on the nature of the dopants. The reactivity of graphene and functionalized graphene changes significantly in the solvent phase. However, no significant difference between the gas phase and solvent phase absorption spectra is observed.