Ab-initio modeling of an anion C60−C_{60}^- pseudopotential for fullerene-based compounds

preprint2015arXivOpen access

Abstract

A pseudopotential of C60−C_{60}^- has been constructed from ab-initio quantum-mechanical calculations. Since the obtained pseudopotential can be easily fitted by rather simple analytical approximation it can be effectively used both in classical and quantum molecular dynamics of fullerene-based compounds.

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