Phys. Rev. B 58, 15307–15309 (1998)Ab initio studies of the structural and electronic properties of solid cubaneReceived 10 June 1998; published in the issue dated 15 December 1998 In this paper, we report ab initio calculation of the structural and electronic properties of solid cubane (s-C8H8) in the local-density approximation. By using an ab initio constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter a and a bond angle α for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C8H8 unit of basis atoms, as well as a density of states and heat of formation. © 1998 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.58.15307
DOI:
10.1103/PhysRevB.58.15307
PACS:
71.20.Tx, 71.15.Mb, 71.15.Nc, 61.66.Hq
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