Abstract
MNDO geometry optimizations predict a single energy minimum for each of the Goldberg type (I{sub h}) fullerenes C{sub 180}, C{sub 240}, C{sub 540}, and C{sub 960} which corresponds to an icosahedrally shaped structure with strong curvature at the 12 pentagons and nearly planar segments composed of hexagons. Constrained geometry optimizations preserving a spherical shapelead to considerably larger energies and show that an evenly distributed curvature is strongly disfavored. The results are confirmed quantitatively by ab initio SCF calculations for C{sub 180} and C{sub 240} employing a split valence basis set, but contrast the conclusions from a previous density functional study. The observed trends are discussed on the basis of curvature-corrected Hueckel calculations and simple force field estimates. 53 refs., 4 figs., 5 tabs.
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