An ab initio Study of the C 6 0 Particle - Hole Pair + and Cjj "
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چکیده
The C60 ions C^" and C ^ are discussed comparatively on the basis of ab initio calculations. The basis set employed is of 3-21 G* quality. By analogy with the neutral molecule the geometry of the anion is icosahedral (Ih). Both Ih systems differ, however, in the bondlength alternation. In the neutral molecule the hexagon-hexagon bondlength exceeds the hexagon-pentagon value; vice versa in the anion. C ^ is of Cs symmetry with a strong intermixing in the length of the two types of CC bonds. Calculated geometries, total energies and net charges are adopted to evaluate differences in the electronic structure of C ^ and .
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تاریخ انتشار 2013