Effects of molecular orientation on the electronic structure of fcc C60.

Abstract

We have investigated the effects of ${\mathrm{C}}_{60}$ molecular orientation on the electronic structure of fcc ${\mathrm{C}}_{60}$ solids by performing a band-structure calculation with self-consistent mixed-basis all-electron and full-potential approach within the local-density approximation. The degeneracies at special k points, the dispersion, and the widths of bands and the location of the valence-band maximum and the conduction-band minimum have been found to be sensitive to the orientation of the fullerenes in fcc lattices.