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

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-...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2016-09, Vol.18 (36), p.2558-2569
Hauptverfasser: Kupka, Teobald, Stachów, Michal, Stobi ski, Leszek, Kaminský, Jakub
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creator Kupka, Teobald
Stachów, Michal
Stobi ski, Leszek
Kaminský, Jakub
description 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. Structural and selected Raman features of real-size single-walled carbon nanotubes (SWCNTs) were studied using finite-size pristine SWCNT models at the DFT level.
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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. 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source Royal Society Of Chemistry Journals; Alma/SFX Local Collection
subjects Bonding
Density functional theory
Mathematical analysis
Mathematical models
Nanostructure
Reproduction
Single wall carbon nanotubes
Tubes
title Calculation of Raman parameters of real-size zigzag (, 0) single-walled carbon nanotubes using finite-size models
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