Advertisement

Theoretical study of the spatial structure and electronic and optical properties of carbon toroidal nanostructures

  • M. Yu. Yurev
  • A. S. Mysovsky
Proceedings of the XV International Conference “Luminescence and Laser Physics” (LLP-2016)
  • 25 Downloads

Abstract

A new way of modeling complex structures that is based on the use of structural patterns is proposed. Its applicability is demonstrated by the example of carbon nanotori. Their electronic structure and properties are studied using the B3LYP density functional. A correlation between the number of atoms and total energy is revealed and compared to that of fullerenes. A criterion for determining the stability of the resulting structures is also proposed.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    Metropolis, N., et al., J. Chem. Phys., 1953, vol. 21, p. 1087.ADSCrossRefGoogle Scholar
  2. 2.
    Kirkpatrick, S., Gelatt, C.D., and Vecchi, M.P., Science, 1983, vol. 220, p. 671.ADSMathSciNetCrossRefGoogle Scholar
  3. 3.
    Woodley, S.M., Sokol, A.A., and Catlow, C.R.A., Z. Anorg. Allg. Chem., 2004, vol. 630, p. 2343.CrossRefGoogle Scholar
  4. 4.
    Oganov, A.R., Modern Methods of Crystal Structure Prediction, Berlin: Wiley, 2010.CrossRefGoogle Scholar
  5. 5.
    Zhu, Q., Oganov, A.R., and Lyakhov, A.O., CrystEng-Comm, 2012, vol. 14, p. 3596.CrossRefGoogle Scholar
  6. 6.
    Wang, Y., Lv, J., Zhu, L., and Ma, Y., Phys. Rev. B, 2010, vol. 82, p. 094116.ADSCrossRefGoogle Scholar
  7. 7.
    Pickard, C.J. and Needs, R.J., J. Phys.: Condens. Matter, 2011, vol. 23, p. 053201.ADSGoogle Scholar
  8. 8.
    Liu, L., Guo, G.Y., Jayanthi, C.S., and Wu, S.Y., Phys. Rev. Lett., 2002, vol. 88, p. 217206.ADSCrossRefGoogle Scholar
  9. 9.
    Tang, X., J. Phys.: Condens. Matter, 2011, vol. 23, p. 105302.ADSGoogle Scholar
  10. 10.
    Sano, M., Kamino, A., Okamura, J., and Shinkai, S., Science, 2001, vol. 293, no. 5533, p. 1299.ADSCrossRefGoogle Scholar
  11. 11.
    Avron, J.E. and Berger, J., Phys. Rev. A, 1995, vol. 51, no. 2, p. 1146.ADSCrossRefGoogle Scholar
  12. 12.
    Cruz-Torres, A., Castillo-Alvarado, F.D., Ortiz-Lopez, J., and Arellano, J.S., Int. J. Quantum Chem., 2010, vol. 110, p. 2495.Google Scholar
  13. 13.
    Liu, L., Guo, G.Y., Jayanthi, C.S., and Wu, S.Y., Phys. Rev. Lett., 2002, vol. 88, no. 21, p. 2172.CrossRefGoogle Scholar
  14. 14.
    Liu, C.P., Chen, H.B., and Ding, J.W., J. Phys.: Condens. Matter, 2008, vol. 20, no. 1, p. 2015.Google Scholar
  15. 15.
    Liu, C.P. and Xu, N., Phys. B, 2008, vol. 403, no. 17, p. 2884.ADSCrossRefGoogle Scholar
  16. 16.
    Liu, C.P. and Ding, J.W., J. Phys.: Condens. Matter, 2006, vol. 18, no. 2, p. 4077.ADSGoogle Scholar
  17. 17.
    Biyikli, E., Liu, J., Yang, X., and To, A., RSC Adv., 2013, no. 3, p. 159.CrossRefGoogle Scholar
  18. 18.
    Liu, D.C. and Nocedal, J., Math. Program., 1989, vol. 45, no. 3, p. 503.CrossRefGoogle Scholar
  19. 19.
    Tersoff, J., Phys. Rev. Lett., 1988, vol. 61, p. 2879.ADSCrossRefGoogle Scholar
  20. 20.
    Gale, J.D., J. Chem. Soc., Faraday Trans., 1997, vol. 93, p. 629.CrossRefGoogle Scholar
  21. 21.
    Chuang, C., Fan, Y.J., and Jin, B.Y., J. Chem. Inf. Model., 2009, vol. 49, p. 361.CrossRefGoogle Scholar
  22. 22.
    Tomanek, D. and Frederick, N., Carbon Fullerenes. http://www.nanotube.msu.edu/fullerene/fullerene-isomers.html. Accessed May 24, 2015.Google Scholar
  23. 23.
    Granovsky, A.A., Firefly. http://classic.chem.msu.su/gran/gamess/index.html.Google Scholar
  24. 24.
    http://hpc.icc.ru.Google Scholar

Copyright information

© Allerton Press, Inc. 2017

Authors and Affiliations

  1. 1.Irkutsk National Research Technical UniversityIrkutskRussia
  2. 2.Vinogradov Institute of Geochemistry, Siberian BranchRussian Academy of SciencesIrkutskRussia

Personalised recommendations