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

Abstract

A pseudopotential of $C_{60}^{-}$ 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.

References in corpus (1)

• Hybridization-related correction to the jellium model for fullerenes