Structure and properties of supercubane from density functional calculations

The structure and properties of supercubane have been calculated within density functional theory. The cohesive energy of supercubane is calculated to be larger than that of BC-8–carbon at ambient pressure. Supercubane would not be a high-density polymorph, as at ambient pressure its density is only 2.9 g/cm3. The structural parameters obtained for supercubane are discussed and shown to be consistent with experimental data for molecular cubane compounds.