MINDO 3 STUDY OF THE INTERACTION OF SMALL CARBON CLUSTERS/

Interaction of small carbon clusters is studied using the MINDO/3 meth od. Energetic barriers for coagulation and isomerization are estimated . It is shown that coagulation of two linear chains leads to formation of a chain with possible closure to a monocyclic ring, while a linear chain and a ring results in a monocyclic ring. The barriers for these processes are less than 0.5 eV for coagulation and 2 eV for isomeriza tion. Coagulation of two rings leads to a bicyclic cluster with a barr ier of 0.2-0.7 eV. Binding of two even rings is relatively weak (1.5-2 .0 eV), Odd and even rings may form a non-planar bicyclic cluster with an energy gain of 3.0-4.0 eV. Most stable structures result from two odd rings with binding energies of approximate to 5 eV.