Simple empirical model for vibrational spectra of single-wall carbon nanotubes

TL;DR

This paper introduces a simple empirical model for calculating vibrational spectra of single-wall carbon nanotubes, based on invariant quantities and derived from graphene's vibrational Hamiltonian, revealing a parabolic dispersion of transverse acoustic modes.

Contribution

The model uses only invariant quantities and derives spectra from graphene's Hamiltonian, providing a more natural and simplified approach compared to force constants methods.

Findings

Vibrational spectra follow naturally from graphene's Hamiltonian.

Transverse acoustic modes exhibit parabolic dispersion.

An alternative nanotube unit cell with true periodicity is discussed.

Abstract

A simple empirical model and approach are introduced for calculation of the vibrational spectra of arbitrary single wall carbon nanotubes. Differently from the frequently used force constants description, the model employs only invariant quantities such as variations of lengths and angles. All the salient qualitative features of vibrational spectra of nanotubes naturally follow from the vibrational Hamiltonian of graphene upon its isometric mapping onto a cylindrical surface and without any ad hoc corrections. A qualitative difference with previous results is found in a parabolic, rather than a linear, long wavelength dispersion of the transverse acoustic modes of the nanotubes. The parabolic dispersion is confirmed and elucidated in the provided continuum analysis of the vibrations. We also discuss and use an alternative definition of the nanotube unit cell with only two carbons per cell that illustrates a "true" longitudinal periodicity of the nanotubes, and of the corresponding Brillouin zone.