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 fro...

The functionalization of carbon based nanomaterials could have applications in atmospheric chemistry and contaminants removal. In this work, a quantum chemistry and computational kinetics study has been performed on the OH radical addition to ethylene previously adsorbed on a model surface of graphene. Rate constants are calculated and compared with the ethylene + OH gas phase reaction, for whi...