Elucidation of Dynamic Mechanism for the Spontaneous Formation of C60 Structure and Thereafter-A New Realm of Computer Chemistry-

The author first diagnosed the reason for waned interest in the industrial application of fullerenes as being the failure in determining the mechanism of formation of C60 under unusual conditions in time. Recently, the Irle-Morokuma group solved the mechanism by performing combined quantum mechanics and molecular dynamics calculations on random assemblies of C2 molecules at 2000 to 3000 K. They proposed a shrinking hot giant road mechanism, which fits Prigogine's irreversible thermodynamic theory. Still the last steps of this mechanism leading to significant yields of C60 could not be satisfactorily reproduced. The author suggests carbon mono-oxide as a critical catalyst for giant fullerenes to close to C60.