Calculation of Raman parameters of real-size zigzag (n, 0) single-walled carbon nanotubes using finite-size models

Teobald Kupka , Michał Stachów , Leszek Stobiński , Jakub Kaminský


Structural and selected Raman features of pristine single-walled carbon nanotubes (SWCTNs) with diameters from 0.4 to 1.2 nm and total lengths up to 2.15 nm were studied using the density functional theory (DFT) at the UB3LYP/6-31G* level. Models of different lengths (1, 4, 6 and 10 adjacent bamboo-units) of zigzag (n, 0) SWCNTs, for n ranging from 5 to 15, were studied. Highly systematic changes of individual CC bond lengths and angles along the nanotube axis were observed and described for the longest models. Predicted Raman active radial breathing mode (RBM) vibrational frequencies regularly decreased upon increasing the nanotube diameter and only a negligible effect of the tube length was observed. The changes in calculated RBM frequencies with increasing diameter were close to values estimated using empirical formulas. The experimental G-mode characteristics were reasonably well reproduced using the 4-unit model, especially for tubes with the diameter d > 1 nm. Raman features were also determined for cyclacenes representing the shortest models of SWCNTs. Calculated RBM frequencies of cyclacenes match closely the values for longer SWCNT models but are too inaccurate in the case of the G-mode. For the first time, the Raman properties of SWCNTs were also determined using the Cartesian coordinate tensor (CCT) transfer technique, thus providing reasonable frequencies of Raman active bands for long tubes consisting of 10 bamboo-units.
Author Teobald Kupka
Teobald Kupka,,
, Michał Stachów
Michał Stachów,,
, Leszek Stobiński (FCPE / GL)
Leszek Stobiński,,
- WUT Grafen Laboratory
, Jakub Kaminský
Jakub Kaminský,,
Journal seriesPhysical Chemistry Chemical Physics, ISSN 1463-9076
Issue year2016
Publication size in sheets0.55
ASJC Classification1606 Physical and Theoretical Chemistry; 3100 General Physics and Astronomy
Languageen angielski
Kupka T. (i in.) - Calculation of Raman....pdf 2.79 MB
Score (nominal)40
ScoreMinisterial score = 40.0, 08-05-2019, ArticleFromJournal
Ministerial score (2013-2016) = 40.0, 08-05-2019, ArticleFromJournal
Publication indicators WoS Citations = 5; Scopus SNIP (Source Normalised Impact per Paper): 2016 = 1.117; WoS Impact Factor: 2016 = 4.123 (2) - 2016=4.242 (5)
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