Advertisement

The model of the fullerene C60 and its ions C60+, C60 pseudopotentials for molecular dynamics purposes

  • Kirill B. Agapev
  • Ivan I. Vrubel
  • Roman G. Polozkov
  • Vadim K. Ivanov
Regular Article
Part of the following topical collections:
  1. Topical Issue: Atomic Cluster Collisions

Abstract

The model pseudopotentials of C60, C60 and C60+ have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks.

Graphical abstract

References

  1. 1.
    A. Hirsch, The chemistry of the fullerenes (John Wiley & Sons, New York, 2008) Google Scholar
  2. 2.
    F.L. De La Puente, J.F. Nierengarten, Fullerenes: principles and applications (Royal Society of Chemistry, London, 2011) Google Scholar
  3. 3.
    C.J. Brabec, A. Cravino, D. Meissner, N.S. Sariciftci, T. Fromherz, M.T. Rispens, L. Sanchez, J.C. Hummelen, Adv. Funct. Mater. 11, 374 (2001) CrossRefGoogle Scholar
  4. 4.
    K. Yabana, G.F. Bertsch, Physica Scripta 48, 633 (1993) ADSCrossRefGoogle Scholar
  5. 5.
    C. Yannouleas, U. Landman, Chem. Phys. Lett. 217, 175 (1994) ADSCrossRefGoogle Scholar
  6. 6.
    M.J. Puska, R.M. Nieminen, Phys. Rev. A 47, 1181 (1993) ADSCrossRefGoogle Scholar
  7. 7.
    A. Rudel, R. Hentges, U. Becker, H.S. Chakraborty, M.E. Madjet, J.M. Rost, Phys. Rev. Lett. 89, 125503 (2002) ADSCrossRefGoogle Scholar
  8. 8.
    M.E. Madjet, H.S.Chakraborty, J.M. Rost, S.T. Manson, J. Phys. B 41, 105101 (2008) ADSCrossRefGoogle Scholar
  9. 9.
    A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solovyov, J. Phys. B 45, 215101 (2012) ADSCrossRefGoogle Scholar
  10. 10.
    Y. Pavlyukh, J. Berakdar, Phys. Rev. A 81, 042515 (2010) ADSCrossRefGoogle Scholar
  11. 11.
    I.I. Vrubel, R.G. Polozkov, V.K. Ivanov, Eur. Phys. J. D 70, 167 (2016) ADSCrossRefGoogle Scholar
  12. 12.
    C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960) ADSMathSciNetCrossRefGoogle Scholar
  13. 13.
    S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980) ADSCrossRefGoogle Scholar
  14. 14.
    A. Becke, J. Chem. Phys. 98, 5648 (1993) ADSCrossRefGoogle Scholar
  15. 15.
    C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988) ADSCrossRefGoogle Scholar
  16. 16.
    S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132, 154104 (2010) ADSCrossRefGoogle Scholar
  17. 17.
    S. Diaz-Tendero, F. Martin, M. Alcami, J. Phys. Chem. A 106, 10782 (2002) CrossRefGoogle Scholar
  18. 18.
    S. Diaz-Tendero, M. Alcami, F. Martin, J. Chem. Phys. 119, 5545 (2003) ADSCrossRefGoogle Scholar
  19. 19.
    Y. Wang, H. Zettergren, M. Alcami, F. Martin, Phys. Rev. A 80, 33201 (2009) ADSCrossRefGoogle Scholar
  20. 20.
    R. Ditchfield, W.J. Hehre J.A. Pople, J. Chem. Phys. 54, 724 (1971) ADSCrossRefGoogle Scholar
  21. 21.
    H. Zettergren, M. Alcami, F. Martin, Phys. Rev. A 76, 43205 (2007) ADSCrossRefGoogle Scholar
  22. 22.
    H. Zettergren, M. Alcami, F. Martin, ChemPhysChem 9, 861 (2008) CrossRefGoogle Scholar
  23. 23.
    A.A. Granovsky, Firefly version 8, 2016. https://doi.org/classic.chem.msu.su/gran/firefly/index.html
  24. 24.
    J.J. Stewart, J. Comput. Chem. 10, 221 (1989) CrossRefGoogle Scholar
  25. 25.
    T. Lu, F. Chen, J. Comput. Chem 33, 580 (2012) CrossRefGoogle Scholar
  26. 26.
    S.N. Chesler S.P. Cram, Anal. Chem. 45, 1354 (1973) CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Kirill B. Agapev
    • 1
  • Ivan I. Vrubel
    • 1
  • Roman G. Polozkov
    • 1
  • Vadim K. Ivanov
    • 2
  1. 1.ITMO UniversitySt. PetersburgRussia
  2. 2.Peter the Great Saint-Petersburg Polytechnic UniversitySt. PetersburgRussia

Personalised recommendations