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

Abstract

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}

Authors:
 [1];  [2]
  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)|[INESC, Rue Alves Redol 9, 1017 Lisboa codex (Portugal)
Publication Date:
OSTI Identifier:
675114
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review, B: Condensed Matter; Journal Volume: 58; Journal Issue: 23; Other Information: PBD: Dec 1998
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; ORGANIC COMPOUNDS; FORMATION HEAT; BOND LENGTHS; HYDROCARBONS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS METHOD; LATTICE PARAMETERS

Citation Formats

Richardson, S.L., and Martins, J.L. {bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane. United States: N. p., 1998. Web. doi:10.1103/PhysRevB.58.15307.
Richardson, S.L., & Martins, J.L. {bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane. United States. doi:10.1103/PhysRevB.58.15307.
Richardson, S.L., and Martins, J.L. Tue . "{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane". United States. doi:10.1103/PhysRevB.58.15307.
@article{osti_675114,
title = {{bold {ital Ab initio}} studies of the structural and electronic properties of solid cubane},
author = {Richardson, S.L. and Martins, J.L.},
abstractNote = {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}},
doi = {10.1103/PhysRevB.58.15307},
journal = {Physical Review, B: Condensed Matter},
number = 23,
volume = 58,
place = {United States},
year = {Tue Dec 01 00:00:00 EST 1998},
month = {Tue Dec 01 00:00:00 EST 1998}
}