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

  • Ivan I. Vrubel
  • Roman G. Polozkov
  • 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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Copyright information

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

Authors and Affiliations

  • Ivan I. Vrubel
    • 1
  • Roman G. Polozkov
    • 1
    • 2
  • 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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