Numerical Simulation of Interaction between Kr+ Ion and Rotating C₆₀ Fullerene towards for Nanoarchitectonics of Fullerene Materials

Abstract

Dynamics of charged fullerene in a surface layer of fullerite is studied under the influence of neutral or charged particles of the gas phase surrounding the fullerite material. The translational displacements of the nodes of the crystal lattice structure are determined by the equations of motion of the centers of mass of fullerenes. Central fullerene, which is described as a discrete set of sixty carbon atoms, plays a special role in the presented mathematical model. Angular oscillations and rotations of the central fullerene are described by the dynamic Euler equations. All other fullerenes have a centrally symmetric field of the potential of interaction with the surrounding atoms and molecules. In this regard, we use the hybrid discrete–continuous mathematical model with four potentials that describe the interactions between the surrounding fullerenes, smoothed fullerene and an atom, a pair of atoms, and electric charges. The results of a numerical study of influence of the Coulomb interaction on the rotational and translational motion of the C60 fullerene are presented.

Keywords

• molecular crystals
• rotating fullerene
• incident particle
• fullerite
• intermolecular interaction
• Coulomb interaction