Understanding reactivity, aromaticity and absorption spectra of carbon cluster mimic to graphene: a DFT study
作者： Bapan Saha , Pradip Kr. Bhattacharyya
DOI: 10.1039/C6RA15016K
关键词:
摘要: Effect of doping B and/or N on the reactivity, aromaticity and absorption spectra graphene functionalized (–OH –COOH) carbon cluster mimicking is studied using DFT, DFRT TD-DFT. As expected, resulted in substantial changes reactivity (both local global) considered graphene. The are obtained UV-visible-IR region significant blue red shift observed depending nature dopants. significantly solvent phase. However, no difference between gas phase observed.
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