Abstract

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.

Keywords

FullereneCondensed matter physicsMaterials scienceLattice (music)ElectronMetalBand gapElectronic band structureDensity functional theoryChemical physicsMolecular physicsPhysicsQuantum mechanics

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Publication Info

Year
1992
Type
article
Volume
68
Issue
5
Pages
631-634
Citations
2208
Access
Closed

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J. W. Mintmire, Brett I. Dunlap, C. T. White (1992). Are fullerene tubules metallic?. Physical Review Letters , 68 (5) , 631-634. https://doi.org/10.1103/physrevlett.68.631

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DOI
10.1103/physrevlett.68.631