Abstract
Energetically optimized structure of C − 60 has been obtained by the semi-empirical (MINDO/3) MO calculation. C − 60 has turned out to have a squashed and swollen icosahedral geometry with D 3d symmetry due to the Jahn—Teller distortion. It has been found that the excessive negative charge and the spin density are accumulated on the apices of two triangles determining the D 3d symmetry.
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