Three-dimensional crystalline carbon: Stable polymers of C20 fullerene

Abstract

We report on a first-principles total-energy calculation that provides the energetics and electronic structure of stable polymerized fullerites consisting of the smallest fullerene C20. We find that the C20 fullerene has periodic three-dimensional covalent networks with orthorhombic and tetragonal symmetries. Both are found to be energetically stable and to be elemental semiconductors with a moderate energy gap of about 1.5 eV. Substantially high peaks of the density of states are found to appear below the top of the valence band, suggesting that these materials under hole-doped conditions are candidates for superconductors.