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Isomers of C24. Density functional studies including gradient corrections

✍ Scribed by Krishnan Raghavachari; Bulin Zhang; John A. Pople; B.G. Johnson; P.M.W. Gill

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 507 KB
Volume: 220
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00192-8

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✦ Synopsis

Density functional techniques are used to investigate the relative energies of seven different structural isomers of Cz4. The traditional local density approximation yields the fullerene-like isomer to be the most stable. As in the case of Cs,,, 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, fbllerene-like, and bowllike 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.

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