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J. Phys. Chem. Solids Vol. 54. No. Ii?, pp. 1835-1840. 1993
0 1994 Elsevier Science Ltd
Pergamon Printed in Great Britain. All rights reserved
0022.3697/93 $6.00 + 0.00
PROPERTIES OF FULLERENE NANOTUBULES
J. W. MINTMIRE, D. H. ROBERTSON? and C. T. WHITE
Chemistry Division, Naval Research Laboratory, Washington, DC 20375-5342, U.S.A.
(Received 19 July 1993)
Abstract-Recent reports show that single graphitic tubules with diameters on the order of fullerene
diameters have been synthesized. We have examined both the electronic and structural properties of these
materials using a range of methods. We have calculated the electronic structure of several graphitic tubules
using a first-principles, self-consistent, all-electron Gaussian-orbital based local-density functional (LDF)
approach. We have found that the class of high-symmetry tubules we denote as “serpentine” are metallic,
with nonzero gaps for other finite radius tubules. With potential electronic and structural applications,
these materials appear to be appropriate synthetic targets for the current decade.
Keywords: Fullerene, tubule, electronic
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