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Characteristics of Raman spectra for graphene oxide from ab initio simulations
Lu Wang1, Jijun Zhao, Yi-Yang Sun
1Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian 116024, China.
The Journal of Chemical Physics
|November 18, 2011
Summary
Simulations reveal how graphene oxide's (GO) Raman spectra differ from graphite. Local atomic structures significantly influence the D and G bands, with epoxy pairs causing a notable G band blueshift.
Area of Science:
- Materials Science
- Computational Chemistry
- Spectroscopy
Background:
- Graphene oxide (GO) is a derivative of graphene with diverse applications.
- Understanding GO's structure-property relationships is crucial for its utilization.
- Raman spectroscopy is a key technique for characterizing carbon materials.
Purpose of the Study:
- To simulate and analyze the Raman spectra of various stable graphene oxide structures.
- To investigate the influence of different oxidation groups on Raman spectral features.
- To compare the spectral properties of GO with those of pristine graphite.
Main Methods:
- Ab initio calculations were employed to simulate Raman spectra.
- Analysis focused on the D and G bands of graphene oxide.
- Various local atomic configurations and oxidation groups (epoxy, hydroxyl, epoxy pairs) were modeled.
Main Results:
- Graphene oxide exhibits a broadened and blueshifted G band compared to graphite.
- New Raman peaks emerge in GO spectra due to oxidation.
- Raman band positions and intensities are sensitive to local atomic configurations.
- Epoxy pairs were found to induce a significant blueshift in the G band.
Conclusions:
- The study provides insights into the vibrational properties of graphene oxide.
- Local atomic structure and oxidation groups play a critical role in determining GO's Raman spectra.
- Ab initio simulations are effective for predicting spectral features of modified graphene.
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