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First-Principles Determination of the Polarizabilities of Carbon Tubules as a Function of Length

Published online by Cambridge University Press:  22 February 2011

Andrew A. Quong  and
Mark R. Pederson
Andrew A. Quong
Affiliation:
Sandia Livermore National Laboratory Livermore CA 94551-0969
Mark R. Pederson
Affiliation:
Complex System Theory Branch Naval Research Laboratories, Washington, DC 20375
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Abstract

We use the local-density-approximation to the density-functional theory to determine the axial polarizabilities of fullerene tubules as a function of length and winding topologies. Specifically, we present linear polarizabilities for tubules of composition C12H24, C36H24, C40H20 and C60H24. The size-dependent variation in the dipole-coupled gaps between pairs of occupied and unoccupied levels leads to enhancements in the polarizability per valence electron as the length of the tubule increases. The results are compared to recent densityfunctional based calculations of the linear and nonlinear polarizabilities for fullerene and benzene molecules.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 349: Symposium T – Novel Forms of Carbon II , 1994 , 241
Copyright
Copyright © Materials Research Society 1994

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References

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