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First-principles calculations of the radial breathing mode of single-wall carbon nanotubes

J. Kürti, G. Kresse, and H. Kuzmany
Phys. Rev. B 58, R8869(R) – Published 1 October 1998
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Abstract

The radial breathing mode is a promising candidate for the analysis of conformational and electronic properties of carbon nanotubes. The paper presents calculations based on the local density approximation to determine the radial breathing mode (RBM) frequency of various zigzag and armchair tubes with radii between 3.5 and 8.1 Å. The frequencies are derived from both frozen phonon calculations for nanotubes and from the elastic constants of the flat graphene sheet. The RBM frequency of the (10,10) armchair tube is found to be 175cm1 and 174cm1 for the two techniques, respectively. These values are in very good agreement with one of the strongest components in the structured Raman band of the radial breathing modes observed at 177cm1. Since the RBM frequency turns out to scale with 1/R the calculations also allow one to evaluate the frequency of this mode for tubes with arbitrary chirality.

  • Received 26 June 1998

DOI:https://doi.org/10.1103/PhysRevB.58.R8869

©1998 American Physical Society

Authors & Affiliations

J. Kürti

  • Department of Biological Physics, Eötvös University, Budapest, Puskin u. 5-7, H-1088 Budapest, Hungary

G. Kresse

  • Institut für Theoretische Physik, TU Wien, Wiedner Hauptsraße 8-10, A-1040 Wien, Austria

H. Kuzmany

  • Institut für Materialphysik, Universität Wien, Strudlhofgasse 4, A-1090 Wien, Austria

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Vol. 58, Iss. 14 — 1 October 1998

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