By using the B3LYP/6-31G(d) calculations, we obtained the energy and IR frequency differences between eclipsed and staggered C20 fullerenes. Also we figured out the reaction path between them. Here staggered C20 fullerene changed to one metastable state through the first transition state, and then the metastable state changed through the second transition state to the eclipsed isomer.

Eclipsed isomer of C<sub>20</sub> fullerene by the hybrid density functional B3LYP methods

254th National Meeting (2017)

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Eclipsed isomer of C20 fullerene by the hybrid density functional B3LYP methods

Eclipsed isomer of C₂₀ fullerene by the hybrid density functional B3LYP methods