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.
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This work was supported by the Office of Naval Research (ONR-N00014-90-J-1304) and the National Science Foundation (DMR 8813524 and DMR 9012143). J.B. Page gratefully acknowledges the support of the Alexander von Humboldt Foundation. After this work was completed, we became aware that R.H. Baughman (private communication) has, independently, carried out MNDO calculations on the polybenzene structure.
until September, 1992
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Adams, G.B., O'Keeffe, M., Sankey, O.F. et al. Polybenzene, A Predicted New Low Energy Form of Carbon. MRS Online Proceedings Library 270, 103–108 (1992). https://doi.org/10.1557/PROC-270-103