The final version has been submitted for publication in the special Conference issue of Nanotechnology . Abstract One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. The answer to these questions is extremely important in manipulating the systems to achieve particular products. A difficulty in current experiments is that the products can only be detected on time scales of microseconds, long after many of the important formation steps have been completed. Consequently, it is necessary to use simulations, quantum mechanics and molecular dynamics, to determine these initial states.
Experiments serve to provide the boundary conditions that severely limit the possibilities.
The answer to these questions might lead to means of manipulating the systems to achieve particular products. We use the Becke gradient corrected exchange and the gradient corrected correlation functional of Lee, Yang, and Parr. This MSX FF would be used later in conjunction with the DFT calculations on various multiring systems to estimate the energetics of the full 60 atom systems without the necessity of DFT on the complete system. The calculations on ring systems up to C 60 are shown in Figure 1 . The energies quoted here are cohesive energy par carbon atom.