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

• Published in: Crystals (Basel) Vol. 11; no. 10; p. 1204
• Main Authors: Lun-Fu, Aleksandr V., Bubenchikov, Alexey M., Bubenchikov, Mikhail A., Ovchinnikov, Vyacheslav A.
• Format: Journal Article
• Language: English
• Published: Basel MDPI AG 01.10.2021
• Subjects: Atoms & subatomic particles; Buckminsterfullerene; Carbon; Charged particles; Coulomb interaction; Crystal lattices; Crystal structure; Equations of motion; Euler-Lagrange equation; Fullerenes; fullerite; incident particle; intermolecular interaction; Magnetic fields; Mathematical analysis; Mathematical models; molecular crystals; Radiation; rotating fullerene; Surface layers; Translational motion; Vapor phases; Velocity
• ISSN: 2073-4352; 2073-4352
• DOI: 10.3390/cryst11101204

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.