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Polybenzene, A Predicted New Low Energy Form of Carbon

  • Gary B. Adams (a1), Michael O'Keeffe (a2), Otto F. Sankey (a1) and John B. Page (a1) (a3)


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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