Phonon modes in single-walled molybdenum disulphide nanotubes

Lattice dynamics calculation and molecular dynamics simulation

Jin Wu Jiang, Bing Shen Wang, Timon Rabczuk

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

We study the phonon modes in single-walled MoS2 nanotubes via lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from a dynamical matrix constructed by the combination of an empirical potential with the conserved helical quantum numbers (κ, n). In particular, we show that the frequency (ω) of the radial breathing mode is inversely proportional to the tube diameter (d) as ω = 665.3/d cm-1. The eigenvectors of the twenty lowest-frequency phonon modes are illustrated. Based on these eigenvectors, we demonstrate that the radial breathing oscillation is initially disturbed by phonon modes of three-fold symmetry, then eventually the tube is squashed by modes of two-fold symmetry . Our study provides fundamental knowledge for further investigations of the thermal and mechanical properties of MoS2 nanotubes.

Original languageEnglish
Article number105706
JournalNanotechnology
Volume25
Issue number10
DOIs
Publication statusPublished - 2014 Mar 14

Fingerprint

Phonons
Nanotubes
Lattice vibrations
Molecular Dynamics Simulation
Eigenvalues and eigenfunctions
Molybdenum
Molecular dynamics
Chirality
Computer simulation
Respiration
Thermodynamic properties
Mechanical properties
Hot Temperature
molybdenum disulfide

Keywords

  • lattice dynamics
  • molybdenum disulfide
  • nanotube
  • phonon modes

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry(all)
  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Mechanics of Materials
  • Materials Science(all)

Cite this

Phonon modes in single-walled molybdenum disulphide nanotubes : Lattice dynamics calculation and molecular dynamics simulation. / Jiang, Jin Wu; Wang, Bing Shen; Rabczuk, Timon.

In: Nanotechnology, Vol. 25, No. 10, 105706, 14.03.2014.

Research output: Contribution to journalArticle

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