Charge-transfer states and the band gap in crystalline fullerene Original Research Article

Fourier-transform calculations of the electrostatic polarization energies are reported for isolated charges and low-energy charge transfer states of the fcc of crystalline fullerene. The results essentially confirm the earlier semi-intuitive estimates, and suggest a band gap of 3.0 ± 0.1 eV. The results are comprehensively discussed in the context of the recently published experimental evidence.