USA This is an abstract for a presentation given at the Seventh Foresight Conference on Molecular Nanotechnology . The answer to these questions is extremely important in manipulating the systems to achieve particular products. 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, making use of the first principles theory proves to be practical. Thus in fullerene formation the intricate balance between pressure and time played an important role.
Pressure determines the density of carbon atoms in a given space, thus available source of growth.
While time in terms of temperature, determines how long a metastable state would last in existence. The crucial difference here is the existence of H atoms. Because the H atoms are agents to terminate dangling bonds, the energetics in the flame set-up is quite different. The fact that this method gives lower yield than arc method indicates the existence of dangling bonds is actually helpful in the process of finding fullerene minima. All the above demonstrate that kinetic pathways , the temporal sequence for the formation of carbon clusters, more than the energy of the equilibrium states, need to be carefully examined to elucidate the mexhanisms by which buckyballs, buckytubes, onions, and graphite form.