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 |
Appears in Collections: | Journal Article |
Show full item record
SCOPUSTM
Citations
24
checked on Nov 15, 2024
Page view(s)
34
checked on Nov 20, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.