a AT&T Bell Laboratories, Murray Hill, NJ 07974, USA
b Department of Chemistry, Northwestern University, Evanston, IL 60208, USA
c Department of Chemistry, Carnegie-Mellon University, Pittsburgh, PA 15213, USA
Abstract:
Density functional techniques are used to investigate the relative energies of seven different structural isomers of C24. The traditional local density approximation yields the fullerene-like isomer to be the most stable. As in the case of C20, the inclusion of gradient corrections has a dramatic effect on the relative energies. The gradient-corrected B-LYP method yields the monocyclic ring and graphite-like isomers to be almost isoenergetic (and most stable) while the bicyclic ring, fullerene-like, and bowl-like isomers are progressively higher in energy. The Hartree—Fock results are quite similar to the B-LYP results. Implications to fullerene growth mechanisms are pointed out.