Structure and dynamics of C60 and C70 from tight-binding molecular dynamics

C. Z. Wang, C. T. Chan, and K. M. Ho
Phys. Rev. B 46, 9761 – Published 15 October 1992
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Abstract

Structural and vibrational properties of C60 and C70 fullerenes are studied by molecular dynamics using a recently developed tight-binding potential model. It is shown that this tight-binding molecular-dynamics scheme has accuracy comparable to ab initio techniques and is very efficient for studying the finite temperature properties of fullerenes.

  • Received 6 April 1992

DOI:https://doi.org/10.1103/PhysRevB.46.9761

©1992 American Physical Society

Authors & Affiliations

C. Z. Wang, C. T. Chan, and K. M. Ho

  • Ames Laboratory, Iowa State University, Ames, Iowa 50011
  • Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011

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Vol. 46, Iss. 15 — 15 October 1992

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