Abstract
The one-electron energy levels of boron carbide, B13C2, consisting of B12 icosahedra and C-B-C chains have been calculated self-consistently. Calculations for B12 icosahedra without the chains and for C-B-C chains without the icosahedra were performed using the same crystal geometry for comparison. Charge density plots of the total charge densities and individual orbital densities are given to elucidate the nature of the interactions between the atoms of the icosahedra and chains.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Koelling, D.D. and Arbman, G. O. (1975) ‘Use of energy derivative in an augmented plane wave method: application to copper’, J. Phys. F:Metal Phys. 5, 2041–54.
Hedin L. and Lundqvist, B. I. (1971) ‘Explicit local exchange- correlation potentials’, J. Physics C:Solid State 4, 2064–2083.
Mattheiss, L. F., Wood, J. H. and Switendick, A. C. (1968) ‘A procedure for calculating electronic energy bands using symmetrized augmented plane waves’, in B. Alder, S. Fernbach and M. Rotenberg (eds.), Methods in Computational Physics, Volume 8, Academic Press, New York, pp. 63–147.
Switendick, A. C. (1987) ‘Electronic structure of boron and boron-rich borides’ in D. Emin, T. L. Aselage and Charles Wood (eds.), Novel Refractory Semiconductors, Materials Research Society, Pittsburgh.
Jansen, H. J. F. and Freeman, A. J. ‘Total-energy full-potential linearized-augmented -plane-wave method for bulk solids: electronic and structural properties of tungsten’, Phys. Rev. B30, 561–9
Weyrich, K. H., Brey, L. and Christensen, N. E. ‘Full-potential linear-muffin-tin-orbital calculation of phonon frequencies in semiconductors’, Phys. Rev. 38, 1392–1396.
Morosin, B., Mullendore, A. W., Emin, D. and Slack, G. A. (1986) ‘Rhombohedral crystal structure of compounds containing boron-rich icosahedra’ in D. E. Emin, T. Aselage, C. L. Beckel, I. A. Howard and C. Wood (eds.) Boron Rich Solids, American Institute of Physics, New York, pp. 70–86.
By a bond, we mean a simple geometrical connection as evidenced by the lines of Figure 1.
Yamazaki, Masatoshi (1957) ‘Electronic band structure of boron carbide’, J. Chem. Phys. 27, 746–751.
Bullett, D. W. (1982) ‘Structure and bonding in crystalline boron and B12C3’, J. Phys. C:Solid State Phys. 15, 415–426.
Armstrong, D. R., Bolland, J., Perkins, P. G., Will, G. and Kirfel, A. (1983) ‘The nature of chemical bonding in boron carbide. IV. Electronic band structure of boron carbide, B13C2, and three models of the structure B12C2’, Acta. Cryst. B39, 324–329.
Longuet-Higgins, H. C. and Roberts, M. de V. (1955) ‘The electronic structure of an icosahedron of boron atoms’, Proc. Roy. Soc. A230, 110–119.
Lipscomb, W. N. and Britton, D. (1960) ‘Valence structure of higher borides’, J. Chem. Phys. 33, 275–280.
Howard, I. A., Beckel, C. L. and Emin, D. (1987) ‘Bipolarons in boron icosahedra’, Phys. Rev. B35, 2929–33.
Howard, I. A., Beckel, C. L. and Emin, D. (1987) ‘Bipolarons in boron-rich icosahedra: effects of carbon substitution’, Phys. Rev. B35, 9265–70.
Green, T. A., Switendick, A. C. and Emin, D. (1988) ‘Ab initio self-consistent field(SCF) calculations on borane icosahedra with zero, one, or two substituted carbon atoms’, J. Chem Phys. 89, 6815–22.
Bouckaert, L. P., Smolucnowski, R. and Wigner, E. (1936) ‘Theory of Brillouin zones and symmetry properties of wave functions in crystals’, Phys. Rev. 50, 58–67.
Green, T. A. (1988) private communication
Domashevskaya, E. P., Solovjev, N. E., Terrekhov, V. A. and Ugai, Ya. A. (1976) ‘On a study of the valence band structure of boron and some of its compounds by the X-ray soectral method’, J. Less Common Met. 47, 189–193.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1990 Kluwer Academic Publishers
About this chapter
Cite this chapter
Switendick, A.C. (1990). The Electronic Structure of Crystalline Boron Carbide I: B12 Icosahedra and C-B-C Chains. In: Freer, R. (eds) The Physics and Chemistry of Carbides, Nitrides and Borides. NATO ASI Series, vol 185. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-2101-6_31
Download citation
DOI: https://doi.org/10.1007/978-94-009-2101-6_31
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-7444-5
Online ISBN: 978-94-009-2101-6
eBook Packages: Springer Book Archive