| Abstract: | A quantitative model of isomerization of carbon clusters is proposed, and possible ways of transformation of tricyclic structures to fullerenes are considered in order to account for the spontaneous transformation of the polycyclic clusters arising during the condensation of the carbon vapor. The isomerization process is calculated thermodynamically using the modified classical interatomic potential, the relative effeciencies of different mechanisms of the fullerene formation are estimated, and the main regularities of this process are established. The results 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 the kinetics is determined by the errors in the calculations of the bond energies of the isomers. Institute of Theoretical and Applied Mechanics, Siberian Branch, Russian Academy of Sciences. Institute of Computation Technologies, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 37, No. 4, pp. 671–681, July–August, 1996. Translated by I. Izvekova |
