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Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations

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Abstract

To further understand the structure of graphene oxide, several structures of graphene oxide were systematically investigated using density functional theory (DFT). Our models consisted of a hexagonal in-plane structure of graphene with epoxy groups, and different oxidation levels. We found that different arrangements of these units yielded a range of vibrational spectra. Raman positions of the D and G bands depend sensitively on the local atomic configurations. Both structure energy and spectra computations indicate that the oxidation functional groups are energetically favorable to aggregate together and to be close to one another on the opposite side of graphene surface.

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Acknowledgments

This research used computational resources at the China Academy of Engineering Physics. This work is supported by the National Natural Science Foundation of China (Grant No. 41272051) and the Postgraduate Innovation Fund sponsored by Southwest University of Science and Technology (Grant No.12ycjj22). It is also supported by the Doctoral Fund of Southwest University of Science and Technology (Grant No.11ZX7135).

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Authors and Affiliations

  1. Department of Science, Southwest University of Science and Technology, Mianyang, 621010, Sichuan Province, People’s Republic of China

    Bo Liu

  2. Institute of Mineral Materials and Application, Southwest University of Science and Technology, Mianyang, 621010, Sichuan Province, People’s Republic of China

    Hongjuan Sun & Tongjiang Peng

  3. China Academy of Engineering Physics, Mianyang, 621010, Sichuan Province, People’s Republic of China

    Guangfu Ji

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  1. Bo Liu
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  2. Hongjuan Sun
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  3. Tongjiang Peng
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  4. Guangfu Ji
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Correspondence to Hongjuan Sun.

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Liu, B., Sun, H., Peng, T. et al. Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations. J Mol Model 19, 1429–1434 (2013). https://doi.org/10.1007/s00894-012-1701-z

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  • DOI: https://doi.org/10.1007/s00894-012-1701-z

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