Bowl Shaped Precursors of Fullerenes

Abstract:

Fullerenes formation in carbon vapors involves the presence of carbon polycycles as intermediates. Since carbon polycycles are so numerous they are classified in a subclass where different criteria are met for obtaining maximum stability structures. Considerations about the arrangement of dangling bonds, strain energy and reactivity have to be satisfied. These criteria allow the systematic study of a manageable set of structures. Lowest energy polycycles up to 35 carbon atoms are finally selected using ab-initio theoretical calculations. The energies of these polycycles, that have a bowl shape appearance, are compared with the energies of linear chains and monocycle rings with the same number of carbon atoms.

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