Phonon Modes in Single-Walled Molybdenum Disulphide (MoS2) Nanotubes: Lattice Dynamics Calculation and Molecular Dynamics Simulation

Abstract

We study the phonon modes in single-walled MoS$_{2}$ nanotubes via the lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from the dynamical matrix constructed by the combination of an empirical potential with the conserved helical quantum numbers $(\kappa, n)$. In particular, we show that the frequency ($\omega$) of the radial breathing mode is inversely proportional to the tube diameter ($d$) as $\omega=665.3/d$ {cm$^{-1}$}. The eigen vectors of the first twenty lowest-frequency phonon modes are illustrated. Based on these eigen vectors, we demonstrate that the radial breathing oscillation is disturbed by phonon modes of three-fold symmetry initially, and the tube is squashed by the modes of two-fold symmetry eventually. Our study provides fundamental knowledge for further investigations of the thermal and mechanical properties of the MoS$_{2}$ nanotubes.