Isomers of C 20. Dramatic effect of gradient corrections in density functional theory

Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage (fullerche-like) isomers of C 20. In agreement with previous studies, the local density approximation yields the cage to be the most stable isomer...

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Published inChemical physics letters Vol. 214; no. 3; pp. 357 - 361
Main Authors Raghavachari, Krishnan, Strout, D.L., Odom, G.K., Scuseria, G.E., Pople, J.A., Johnson, B.G., Gill, P.M.W.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 05.11.1993
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Summary:Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage (fullerche-like) isomers of C 20. In agreement with previous studies, the local density approximation yields the cage to be the most stable isomer with the bowl and ring forms being significantly higher in energy. However, the inclusion of gradient corrections completely reverses the energy ordering of the isomers. The gradient correction alters the relative energy between the cage and ring isomers by more than 7 eV and yields the ring as the most stable form.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(93)85650-D