{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane

Journal Article · Tue Dec 01 00:00:00 EST 1998 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.58.15307· OSTI ID:675114

Richardson, S L ^[1]; Martins, J L ^[2]

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1. Department of Electrical Engineering and Materials Science Research Center, Howard University, School of Engineering, 2300 Sixth Street Northwest, Washington, D.C. 20059 (United States)
2. Departmento de Fisica, Instituto Superior Tecnico, Avenida Rovisco Pais 1, 1096 Lisboa codex (Portugal)

In this paper, we report {ital ab initio} calculation of the structural and electronic properties of solid cubane (s-C{sub 8}H{sub 8}) in the local-density approximation. By using an {ital ab initio} constant pressure extended molecular dynamics method with variable cell shape proposed by Wentzcovitch, Martins, and Price, we compute a lattice parameter {ital a} and a bond angle {alpha} for the rhombohedral Bravais lattice and compare it with experimental x-ray data. We obtain bond lengths for the mononuclear C{sub 8}H{sub 8} unit of basis atoms, as well as a density of states and heat of formation. {copyright} {ital 1998} {ital The American Physical Society}

• OSTI ID: 675114
• Journal Information: Physical Review, B: Condensed Matter, Vol. 58, Issue 23; Other Information: PBD: Dec 1998
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ORGANIC COMPOUNDS
FORMATION HEAT
BOND LENGTHS
HYDROCARBONS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
MOLECULAR DYNAMICS METHOD
LATTICE PARAMETERS