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.
Highlights
A fullerite-molecular crystal with a high degree of crystalline order
In order to calculate the inertial motion of a single internal fullerene in the fullerite material, it is necessary to correctly calculate or determine the dynamic state of the nearest environment of the selected crystal lattice site
We set the same character of their motion as that of the central fullerene, thereby increasing the degree of symmetry of the dynamic state of the material
Summary
A fullerite-molecular crystal with a high degree of crystalline order. The first researchers to observe a solid fullerite were V. Hoffman (May 1990, the Institute of Nuclear Physics, Heidelberg, Germany). It was discovered that at room temperature a fullerite is observed in the so-called plastic phase which is characterized by rotations of fullerenes in the nodes of the face-centered cubic lattice (the FCC lattice). At T = 260 K, a structural transition occurs, and the FCC lattice is transformed into a simple cubic lattice (the SC lattice). This state of a fullerite is called the low-temperature phase
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