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Polybenzene, A Predicted New Low Energy Form of Carbon

Published online by Cambridge University Press:  25 February 2011

Gary B. Adams ,
Michael O'Keeffe ,
Otto F. Sankey  and
John B. Page
Gary B. Adams
Affiliation:
Department of Physics, Arizona State University, Tempe, Arizona, 85287
Michael O'Keeffe
Affiliation:
Department of Chemistry, Arizona State University, Tempe, Arizona, 85287
Otto F. Sankey
Affiliation:
Department of Physics, Arizona State University, Tempe, Arizona, 85287
John B. Page
Affiliation:
Department of Physics, Arizona State University, Tempe, Arizona, 85287 Institute for Theoretical Physics University of Regensburg, Germany (until September, 1992)
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Abstract

We have used a first principles molecular dynamics technique to find the relaxed atomic geometry and the corresponding electronic structure of a simple novel form of threecoordinated solid carbon, which we name polybenzene. The polybenzene structure is found to have a substantially lower energy per atom (by 0.23 eV) than C60, yet contains only 24 atoms per unit cell. In addition we have calculated the zero wavevector vibrational spectrum for this novel carbon structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 103
Copyright
Copyright © Materials Research Society 1992

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References

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