The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes

Abstract

Abstract: The model pseudopotentials of C60−, C60 and C60+ have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks. Graphical abstract: [Figure not available: see fulltext.].