A study of the electronic properties of C60 molecules

The local wave function of pi electrons is constructed according to the structural property of C-60 molecules, and the hopping energies are calculated. For the unequal sp(3) hybridization, when the effective nuclear charge number Z=1.112 the energy gap (LUMO-HOMO), bandwidth and ionization threshold (T-3g-H-u) obtained by optimizing calculation are 1.70 eV, 12.19 eV and 8.13 eV, respectively, these coincide with the experimental results. The corresponding hopping energies are: -2.299 eV and -2.113 eV for the nearest neighbors; 0.103 eV and 0.170 eV for the next nearest neighbors; -0.036 eV, -0.013 eV and -0.005 eV for the third neighbors. On the other hand, the computed result also reveals that there are a lot of Rydberg orbitals for C-60 molecules.