Three-dimensional crystalline carbon: Stable polymers ofC20fullerene

Susumu Okada, Yoshiyuki Miyamoto, Mineo Saito
2001 Physical Review B (Condensed Matter)  
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 C 20 . We find that the C 20 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
more » ... pear below the top of the valence band, suggesting that these materials under hole-doped conditions are candidates for superconductors.
doi:10.1103/physrevb.64.245405 fatcat:ml3iyifccvhzdbpeqfeoith46a