ISOMERIZATION KINETICS OF CARBON CLUSTERS .2. TRANSFORMATION OF TRICYCLIC STRUCTURES TO FULLERENES

A quantitative model of isomerization of carbon clusters is proposed, and possible ways of transformation of tricyclic structures to fullere nes are considered in order to account for the spontaneous transformat ion of the polycyclic clusters arising during the condensation of the carbon vapor. The isomerization process is calculated thermodynamicall y using the modified classical interatomic potential, the relative eff iciencies of different mechanisms of the fullerene formation are estim ated and the main regularities of this process are established The res ults of the simulation are consistent with the experimental data. The model can be employed in the calculation of long isomerization chains of complex molecules. The accuracy of the quantitative estimation of t he kinetics is determined by the errors in the calculations of the bon d energies of the isomers.