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Atomic Interactions in a Boron-Rich Carbon-Containing Icosahedron: Para-Carborane

Published online by Cambridge University Press:  25 February 2011

C. L. Beckel ,
G. E. Obarski ,
M. Z. Fuka  and
J. D. Fritts
C. L. Beckel
Affiliation:
Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131
G. E. Obarski
Affiliation:
Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131
M. Z. Fuka
Affiliation:
Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131
J. D. Fritts
Affiliation:
Department of Physics and Astronomy, University of New Mexico, Albuquerque, NM 87131
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Abstract

Boron carbides contain carbon atoms as substituents for boron in icosahedra. The B-C interaction is different in icosahedra from that in other geometric forms. Para-carborane, P-C2B10H12, offers an excellent system for the study of structure and interactions in boron-rich, carbon-containing icosahedra; its structure is well-characterized experimentally, and the infrared and Raman spectra have been observed and are relatively simple. Here we present an analysis of p-carborane by classical force field methods supplemented by quantum mechanical calculations. Complexity in the model cluster is introduced step-by-step beginning with B12 (Ih symmetry). The principal interaction constants extracted through interpretation of p-C2B10H12 spectra are kCB −2.0 × 105 dyne/cm, kBB (intrapentagon) −1.3 × 105 dyne/cm, and kBB (interpentagon) −1.55 × 105 dyne/cm.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 97: Symposium I – Novel Refractory Semiconductors , 1987 , 95
Copyright
Copyright © Materials Research Society 1987

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References

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