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Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets

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Abstract

Porous graphitic carbon nitrides g-CxNy (g-CN, g-C2N and g-C3N4) were studied computationally using semi-empirical molecular orbital method to obtain insights into charge distribution in them. It is found that the charge distribution is inhomogeneous but has good symmetry in the symmetrical structure. And sheet boundary has significant effect on the charge distribution. All N atoms have negative charge due to electrons enrichment. The absolute charge value of the edge atoms is significantly larger than that of the internal atoms in g-CN and g-C2N, which is opposite in g-C3N4. For the C atom, all C atoms show positive charge in g-CN. However, in g-C2N, the double-bond and triple-bond C atoms at the boundary have different gain and loss electrons. The internal triple-bond C atoms show the same positive charge value.

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References

  1. A.K. Geim, K.S. Novoselov, Nat. Mater. 6, 183 (2007)

    Article  ADS  Google Scholar 

  2. D. Jahani, A. Soltani-Vala, J. Barvestani, Eur. Phys. J. D 70, 119 (2016)

    Article  ADS  Google Scholar 

  3. A.K. Geim, Science 324, 1530 (2009)

    Article  ADS  Google Scholar 

  4. J.C. Meyer, A.K. Geim, M.I. Katsnelson, K.S. Novoselov, T.J. Booth, S. Roth, Nature 446, 60 (2007)

    Article  ADS  Google Scholar 

  5. R.J. Zou, Z.Y. Zhang, K.B. Xu, L. Jiang, Q.W. Tian, Y.G. Sun, Z.G. Chen, J.Q. Hu, Carbon 50, 4965 (2012)

    Article  Google Scholar 

  6. X. Huang, Z.Y. Yin, S. Wu, et al., Small 7, 1876 (2011)

    Article  Google Scholar 

  7. Z. Xiao, J. She, S. Deng, Z. Tang, Z. Li, J. Lu, N. Xu, ACS Nano 4, 6332 (2010)

    Article  Google Scholar 

  8. Z.F. Liang, S.L. Ma, H.T. Xue, et al., Chin. Phys. B 27, 016801 (2018)

    Article  ADS  Google Scholar 

  9. A.Y. Liu, M.L. Cohen, Science 245, 841 (1989)

    Article  ADS  Google Scholar 

  10. E.G. Gillan, Chem. Mater. 12, 3906 (2000)

    Article  Google Scholar 

  11. R. Shen, W. Liu, D. Ren, J. Xie, X. Li, Appl. Surf. Sci. 466, 393 (2019)

    Article  ADS  Google Scholar 

  12. B. Zhu, G. Xu, X. Li, et al., J. Mater. Res. 34, 1 (2019)

    Article  Google Scholar 

  13. J. Mahmood, E.K. Lee, M. Jung, et al., Nat. Commun. 6, 1 (2015)

    Article  Google Scholar 

  14. C.N.M. Ouma, K.O. Obodo, M. Braun, G.O. Amolo, J. Mater. Chem. C 10, 1039 (2018)

    Google Scholar 

  15. Y. Yang, M. Guo, G. Zhang, W. Li, Carbon 117, 120 (2017)

    Article  Google Scholar 

  16. A. Saraiva-Souza, M. Smeu, S.F. José Gadelha da et al, J. Mater. Chem. C 5, 11856 (2017)

    Article  Google Scholar 

  17. S. Guan, Y. Cheng, C. Liu et al., Appl. Phys. Lett. 107, 231904.1 (2015)

    Google Scholar 

  18. B.Y. Li, W.F. Li, P.A. Jose Manuel et al., Small 13, 1603685 (2017)

    Article  Google Scholar 

  19. G. Liu, P. Niu, C.H. Sun et al., J. Am. Chem. Soc. 132, 11642 (2010)

    Article  Google Scholar 

  20. S.C. Yan, Z.S. Li, Z.G. Zou, Langmuir 26, 3894 (2010)

    Article  Google Scholar 

  21. J.J.P. Stewart, J. Comput. Chem. 10, 209 (1989)

    Article  Google Scholar 

  22. M.J.S. Dewar, W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977)

    Article  Google Scholar 

  23. W. Theil, A. Voityuk, Theor Chim. Acta 81, 391 (1992)

    Article  Google Scholar 

  24. S. Negi, V.K. Bhartiya, S. Chaturvedi, Indian J. Phys. 92, 479 (2017)

    Article  ADS  Google Scholar 

  25. S.L. Ma, Z.F. Liang, H.T. Xue et al., J. Phys. Commun. 2, 065004 (2018)

    Article  Google Scholar 

  26. E.G. Wang, Y. Chen, Sci. Chin. (Ser. A) 2, 154 (1997)

    Google Scholar 

  27. R.S. Armando, Phys. Rev. B 52, 6293 (1995)

    Article  Google Scholar 

Download references

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Authors and Affiliations

  1. School of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, 730050, P.R. China

    Zefen Liang, Hongtao Xue, Fuling Tang & Ding Fan

  2. Department of Mechanical and Electrical Engineering, Lanzhou Institute of Technology, Lanzhou, 730050, P.R. China

    Zefen Liang

  3. College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou, 730000, P.R. China

    Tianxiang He

Authors
  1. Zefen Liang
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  2. Tianxiang He
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  3. Hongtao Xue
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  4. Fuling Tang
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  5. Ding Fan
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Correspondence to Fuling Tang.

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Liang, Z., He, T., Xue, H. et al. Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets. Eur. Phys. J. D 74, 231 (2020). https://doi.org/10.1140/epjd/e2020-10389-7

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  • DOI: https://doi.org/10.1140/epjd/e2020-10389-7

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