THEORETICAL STUDY OF STRUCTURAL TRANSFORMATIONS AT FULLERIT HYDROGENATION. HYDROGEN SOLUBILITY

摘要

Thus the carried out calculations permit to explain and substantiate the phase transition of SCL<=>BCCL type during the process of fullerit hydrogenation, to elucidate the form of phase diagram at such transformation, the temperature dependence of hydrogen solubility in fullerit and also to give grounds of possibility of hydrofullerenes formation in their simplest form at the solid-phase hydrogenation. The view that the SCL <=> BCCL phase transition takes place with increase, in temperature is justified, which proves the experimental data. Taking into consideration the interaction of hydrogen atoms pairs of repulsion character, the C_H~O(T) dependence shows the increase of hydrogen solubility in fullerit with increasing temperature and this result is in agreement with experimental data. The experimental construction of phase diagram and determination of temperature dependence of hydrogen solubility in fullerit make it possible with the use of derived equations (18), (21) to estimate numerically the energetic parameters of fullerenes interaction between themselves and with hydrogen atoms. It is pertinent to note that the improvement of calculations can be performed in the direction of account of volume effects and computations of thermodynamic potential of the system, with allowance of fullerenes interaction between themselves and with hydrogen atoms in the next coordination spheres and also taking into consideration the presence of multicomponent fullerits, containing not only C_(60) and C_(70) fullerenes, but more high as well.