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We have calculated the electronic structure of a fullerene tubule using a first-principles, self-consistent, all-electron Gaussian-orbital based local-density-functional approach. Extending these results to a model containing an electron-lattice interaction, we estimate that the mean-field transition temperature from a Peierls-distorted regime to a high-temperature metallic regime should be well below room temperature. Such fullerene tubules should have the advantages (compared to the other conjugated carbon systems) of a carrier density similar to that of metals and zero band gap at room temperature.
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J. W. Mintmire
Oklahoma State University
Brett I. Dunlap
United States Naval Research Laboratory
C. T. White
University School
Physical Review Letters
United States Naval Research Laboratory
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Mintmire et al. (Mon,) studied this question.
synapsesocial.com/papers/6a12dc50257f24f1de9e6bf7 — DOI: https://doi.org/10.1103/physrevlett.68.631