Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)

The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and bonds in addition to spectroscopic like IR spectra, Raman force constant reduced masses a function frequency) coronene C24 graphene oxide C24OX , where x=1-5, were studied.. methodology employed was Density Functional Theory (DFT) with Hybrid B3LYP 6-311G** basis sets. calculated for be 3.5 eV C24Ox from 0.89 1.6862 x=1-5 ,respectively. These gaps values are comparable the measured Graphene (1-2.2 eV). compared experimental measurements, specifically longitudinal optical modes which agreed well.