Discrete-variationalXα calculations ofC60Fxwithx=0, 36, and 48

Changes in the electronic densities of states (DOS’s) of fluorinated fullerenes ${\mathrm{C}}_{60}$ ${\mathrm{F}}_{\mathit{x}}$ as a function of fluorine content have been investigated by discrete-variational Hartree-Fock-Slater (Xα) molecular-orbital calculations. The calculated DOS’s are in satisfactory agreement with observed electronic spectra. It was also found that the band gap of ${\mathrm{C}}_{60}$ ${\mathrm{F}}_{\mathit{x}}$ increases with increasing fluorine content. © 1996 The American Physical Society.