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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00464678" target="_blank" >RIV/61388963:_____/16:00464678 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1039/c6cp04100k" target="_blank" >http://dx.doi.org/10.1039/c6cp04100k</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c6cp04100k" target="_blank" >10.1039/c6cp04100k</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

—

Projekt

<a href="/cs/project/GA16-00270S" target="_blank" >GA16-00270S: Objasnění struktury a interakcí glykokonjugátů a glykanů pomocí vibrační spektroskopie</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

—

Svazek periodika

18

Číslo periodika v rámci svazku

36

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

12

Strana od-do

25058-25069

Kód UT WoS článku

000384249300031

EID výsledku v databázi Scopus

2-s2.0-84987941404