Cohesive mechanism and energy bands of solidC60

Abstract

We present microscopic total-energy calculations which provide a cohesive property and electronic structures of a new form of solid carbon, the face-centered-cubic ${\mathrm{C}}_{60}$ crystal (fcc ${\mathrm{C}}_{60}$). We find that ${\mathrm{C}}_{60}$ clusters are condensed by van der Waals force, and that the resulting fcc ${\mathrm{O}}_{60}$ is a novel semiconductor with direct energy gap of 1.5 eV at the Brillouin-zone boundary (X point). We also find that an ‘‘impurity’’ ${\mathrm{C}}_{60}$K cluster induces a shallow donor state in fcc ${\mathrm{C}}_{60}$.