Please use this identifier to cite or link to this item: https://physrep.ff.bg.ac.rs/handle/123456789/677
Title: Symmetry-based Study of MoS<inf>2</inf> and WS<inf>2</inf> Nanotubes
Authors: Damnjanović, Milan 
Vuković, Tatjana 
Milošević, Ivanka 
Keywords: electro-optical properties;inorganic nanotubes;molybdenum;Raman scattering;tungsten
Issue Date: 1-Jun-2017
Journal: Israel Journal of Chemistry
Abstract: 
The symmetry-based study of MS2 (M=Mo, W) single-wall nanotubes (SWNTs) is reviewed. First, the structure and symmetry of MS2 NTs is determined. Then, conserved quantum numbers and general forms of potentials are derived. The valence force-field method implemented into the POLSym code is used to calculate phonon dispersions. Phonons characterized by a zero angular-momentum quantum number are studied in detail. The functional dependence of the frequency of rigid layer modes on NT diameter and chirality are found, and Raman- and infrared-active modes are singled out. Electronic band structure calculations are performed by the symmetry-based density functional tight-binding (DFTB) method. Changes in the band-gap type and size with NT chirality and diameter are evaluated. Optical absorption spectra of individual NTs are calculated using DFTB wave functions for exact transition matrix element calculations. Diffraction patterns of MS2 are predicted and NT characterization by different diffraction methods is discussed.
URI: https://physrep.ff.bg.ac.rs/handle/123456789/677
ISSN: 0021-2148
DOI: 10.1002/ijch.201600043
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