Calculating Raman spectra of Graphene oxide through Hartree Fock Method

Rashid Nizam1,
Page No. 1-14

The investigation has been done of Raman spectra of mono-graphene oxide (GO); bi-graphene
oxide and tri-graphene oxide by Hartree Fock calculations interpret available experimental results.
The models of this detailed analysis expose that the graphene oxide (GO) is rough with rough
average surface of 0.6 nm and the structure is predominantly amorphous due to distortions from sp3
C-O bonds. About 40% sp3 bonding was calculated to be present in these sheets with measured O/C
ratio of 1:5. These sp2 to sp3 bond modifications due to oxidation are also supported by Hartree
Fock calculations. Besides the Raman spectra, the polarized depolarization ratio and the
unpolarized depolarization ratio each mono-graphene oxide (GO); bi-graphene oxide and trigraphene
oxide has been calculated which almost satisfying the graphene oxide available
literature. It is observed that the Raman spectra are increasing as the number of graphene oxide
layer.
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Key words:- Raman spectra, Hartree Fock, and polarized depolarization