https://doi.org/10.1140/epjd/e2016-60720-x
Regular Article
Ab-initio modeling of an anion C-60 pseudopotential for fullerene-based compounds*
1 ITMO University,
49 Kronverksky Pr.,
St. Petersburg, 197101,
Russia
2 Science Institute, University of Iceland, Dunhagi 3, IS-107,
Reykjavik, Iceland
3 Peter the Great Saint-Petersburg
Polytechnic University, 29
Politekhnicheskaya, St.
Petersburg, 195251, Russia
a
e-mail: polozkov@corp.ifmo.ru
Received:
21
December
2015
Received in final form:
8
April
2016
Published online:
30
August
2016
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.
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2016
