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

Abstract

Abstract: An anion C-60 pseudopotential is determined from an ab-initio-basedapproach. First, ab-initio calculations are performed to calculate the electronic chargedensity and the total electrostatic potential. Second, the effective dependence of thepseudopotential on the radial degree of freedom is extracted from the angular average ofthe total electrostatic potential. Finally, the resulting effective pseudopotential isfitted to a simple analytical form which can be applied in further dynamical simulationsof fullerene-based compounds. Graphical abstract: [Figure not available: see fulltext.]