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Ab-initio modeling of an anion C- 60 pseudopotential for fullerene-based compounds

  • Ivan I. Vrubel
  • Roman G. PolozkovEmail author
  • Vadim K. Ivanov
Regular Article
First Online:
Part of the following topical collections:
  1. Topical Issue: Atomic Cluster Collisions (7th International Symposium)

Abstract

An anion C- 60 pseudopotential is determined from an ab-initio-based approach. First, ab-initio calculations are performed to calculate the electronic charge density and the total electrostatic potential. Second, the effective dependence of the pseudopotential on the radial degree of freedom is extracted from the angular average of the total electrostatic potential. Finally, the resulting effective pseudopotential is fitted to a simple analytical form which can be applied in further dynamical simulations of fullerene-based compounds.

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References

  1. 1.
    A. Hirsch, The Chemistry of the Fullerenes (Wiley-VCH, 2002), Vol. 2Google Scholar
  2. 2.
    S. Campidelli, A. Mateo-Alonso, M. Prato, in Fullerenes: Principles and Applications, edited by F. Langa, J.-F. Nierengarten (RSC Publishing, 2007), Chap. 7Google 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.
    F. Cataldo, S. Iglesias-Groth, A. Manchado, Fullerenes, Nanotubes, Carbon Nanostruct. 21, 537 (2013)ADSCrossRefGoogle Scholar
  5. 5.
    Y. Wang, M. Alcami, F. Martin, in Handbook of Nanophysics, edited by K.D. Sattler (Taylor & Francis, London, 2010), Vol. 2Google Scholar
  6. 6.
    R.L. Hettich, R.N. Compton, R.H. Ritchie, Phys. Rev. Lett. 67, 1242 (1991)ADSCrossRefGoogle Scholar
  7. 7.
    S. Tomita et al., J. Chem. Phys. 124, 024310 (2006)ADSCrossRefGoogle Scholar
  8. 8.
    X.-B. Wang, H.-K. Woo, X. Huang, M.M. Kappes, L.-S. Wang, Phys. Rev. Lett. 96, 143002 (2006)ADSCrossRefGoogle Scholar
  9. 9.
    W.H. Green, Jr., S.M. Gorun, G. Fitzgerald, P.W. Fowler, A. Ceulemans, B.C. Titeca, J. Phys. Chem. 100, 14892 (1996)CrossRefGoogle Scholar
  10. 10.
    Y. Wang, H. Zettergren, M. Alcami, F. Martin, Phys. Rev. A 80, 033201 (2009)ADSCrossRefGoogle Scholar
  11. 11.
    A.V. Verkhovtsev, R.G. Polozkov, V.K. Ivanov, A.V. Korol, A.V. Solov’yov, J. Phys. B: At. Mol. Opt. Phys. 45, 215101 (2012)ADSCrossRefGoogle Scholar
  12. 12.
    C. Yannouleas, U. Landman, Chem. Phys. Lett. 217, 175 (1994)ADSCrossRefGoogle Scholar
  13. 13.
    K. Yabana, G.F. Bertsch, Phys. Scr. 48, 633 (1993)ADSCrossRefGoogle Scholar
  14. 14.
    M.J. Puska, R.M. Nieminen, Phys. Rev. A 47, 1181 (1993)ADSCrossRefGoogle Scholar
  15. 15.
    A. Rudel, R. Hentges, U. Becker, H.S. Chakraborty, M.E. Madjet, J.-M. Rost, Phys. Rev. Lett. 89, 125503 (2002)ADSCrossRefGoogle Scholar
  16. 16.
    M.E. Madjet, H.S. Chakraborty, J.-M. Rost, S.T. Manson, J. Phys. B: At. Mol. Opt. Phys. 41, 105101 (2008)ADSCrossRefGoogle Scholar
  17. 17.
    C.C.J. Roothaan, Rev. Mod. Phys. 32, 179 (1960)ADSMathSciNetCrossRefGoogle Scholar
  18. 18.
    S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58, 1200 (1980)ADSCrossRefGoogle Scholar
  19. 19.
    A.D. Becke, J. Chem. Phys. 98, 5648 (1993)ADSCrossRefGoogle Scholar
  20. 20.
    C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37, 785 (1988)ADSCrossRefGoogle Scholar
  21. 21.
    S. Diaz-Tendero, F. Martin, M. Alcami, J. Phys. Chem. A 106, 10782 (2002)CrossRefGoogle Scholar
  22. 22.
    S. Diaz-Tendero, F. Martin, M. Alcami, J. Chem. Phys. 119, 5545 (2003)ADSCrossRefGoogle Scholar
  23. 23.
    S. Grimme, J. Antony, S. Ehrlich, H. Krieg, J. Chem. Phys. 132, 154104 (2010)ADSCrossRefGoogle Scholar
  24. 24.
    R. Ditchfield, W.J. Hehre, J.A. Pople, J. Chem. Phys. 54, 724 (1971)ADSCrossRefGoogle Scholar
  25. 25.
    H. Zettergren, M. Alcami, F. Martin, Phys. Rev. A 76, 043205 (2007)ADSCrossRefGoogle Scholar
  26. 26.
    H. Zettergren, M. Alcami, F. Martin, Chem. Phys. Chem. 9, 861 (2008)Google Scholar
  27. 27.
    A.A. Granovsky, Firefly version 8, www http://classic.chem.msu.su/gran/firefly/index.html
  28. 28.
    J.J.P. Stewart, J. Comp. Chem. 10, 209 (1989)CrossRefGoogle Scholar
  29. 29.
    J.J.P. Stewart, J. Comp. Chem. 10, 221 (1989)CrossRefGoogle Scholar
  30. 30.
    R.F.W. Bader, Atoms in Molecules – A Quantum Theory (Oxford University Press, New York, 1990)Google Scholar
  31. 31.
    Tian Lu, Feiwu Chen, J. Comput. Chem. 33, 580 (2012)CrossRefGoogle Scholar
  32. 32.
    S.N. Chesler, S.P. Cram, Anal. Chem. 45, 1354 (1973)CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  • Ivan I. Vrubel
    • 1
  • Roman G. Polozkov
    • 1
    • 2
    Email author
  • Vadim K. Ivanov
    • 3
  1. 1.ITMO UniversitySt. PetersburgRussia
  2. 2.Science Institute, University of Iceland, Dunhagi 3ReykjavikIceland
  3. 3.Peter the Great Saint-Petersburg Polytechnic UniversitySt. PetersburgRussia

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