Md-Simulation of Fullerene Rotations in Molecular Crystal Fullerite

Abstract

The present paper describes rotations of C60 fullerene molecules in the solid phase of a fullerite. The conducted studies show that these relatively large molecules rotate according to the same laws as macroscopic bodies, i.e., according to the laws of classical mechanics. The performed calculations confirm that fullerene rotations do not cause friction. We suggest a method for a strong increase in the internal energy of the material that does not lead to its destruction. It is theoretically shown that in standard fullerite, in the absence of electric and magnetic fields, fullerene rotations occur with an average angular frequency of 0.34·× 1012 rad·s−1, which is consistent with the experimental data obtained using nuclear magnetic resonance. By means of calculations, we found that alternating magnetic fields of a certain configuration wind fullerenes encapsulated by iron. In this case, two temperatures arise in the fullerite crystal: a high rotational temperature and a vibrational temperature close to normal. For the purpose of determining this velocity, as well as the nature of rotations, the present paper suggests a way of integrating the dynamic Euler equations for the projections of a molecule’s angular velocity vector onto the coordinate axes associated with the fullerene. The stages of computer simulation of fullerene movements, which was carried out without using previously developed packages of molecular-dynamic modelling, are consistently described.

Keywords

• plastic phase of fullerite
• packing of fullerenes in crystal structure
• minimal crystal fragment
• computer simulation of the rotation of fullerenes