Calculation of the Vibrational Continuum in Helical Polymers from First Principles: Application to Single-walled Carbon Nanotubes

ORAL

Abstract

A first-principles method for calculation of the full vibrational continuum in helical polymers is presented, with application to chiral single-walled carbon nanotubes. The dynamical matrix is calculated within a helical symmetry, utilizing a cylindrical basis for nuclear displacements. Sum rules within a helical symmetry, helical speeds of sound and helical flexure modes are addressed.

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Authors

  • Hadley Lawler

    Naval Research Laboratory

  • Carter White

    NRL, Naval Research Laboratory

  • John Mintmire

    Oklahoma State University, Department of Physics, Department of Physics, Oklahoma State University, OSU, Oklahoma State University