A Simulated Study and Thermal Stability of Fullerenes and Derivatives

In this communication IRIS 4D, Silicon Graphics, working stations have been used. Molecule dynamics and energy calculations have been performed with Discover and the graphical representations with Insight II. Depending on the Schlegel diagram used, different sets of C-C distances are obtained: 1.51 A as the average distance between two atoms of carbon defining a hexagon-hexagon edge and 1.43 A for the hexagon-pentagon ones, in quite close agreement with the experimental. The closest distance between the two different molecules, as determined by the corresponding Van der Walls clouds, can be measured as 3.1A. One result is the extremely high apparent stability of the C60 molecule, 8000 K.