Ab initio studies of the structural and electronic properties of solid cubane

In this paper, we report nb initio calculation of the structural and electr onic properties of solid cubane (s-C8H8) in the local-density approximation . By using an nb initio constant pressure extended molecular dynamics metho d with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter a and a bond angle cu for the rhombohedral Bra vais lattice and compare it with experimental x-ray data. We obtain bond le ngths for the mononuclear C8H8 unit of basis atoms, as well as a density of stares and heat of formation. [S0163-1829(98)02944-0].