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

TL;DR

This paper develops an ab-initio derived pseudopotential for the anion C60-, enabling efficient classical and quantum molecular dynamics simulations of fullerene-based compounds.

Contribution

It introduces a new pseudopotential for C60- derived from ab-initio calculations, suitable for various molecular dynamics simulations.

Findings

Pseudopotential accurately fits ab-initio data

Easily adaptable for classical and quantum simulations

Facilitates studies of fullerene-based materials

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.