DFT studies on armchair (5,5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F15%3A00443381" target="_blank" >RIV/61388963:_____/15:00443381 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmgm.2014.11.006" target="_blank" >http://dx.doi.org/10.1016/j.jmgm.2014.11.006</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmgm.2014.11.006" target="_blank" >10.1016/j.jmgm.2014.11.006</a>

Jazyk výsledku

angličtina

Název v původním jazyce

DFT studies on armchair (5,5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment

Popis výsledku v původním jazyce

Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H-2, O-2, N-2, NO and CO on external surface of H-capped pristine armchair (5,5) single-walled carbon nanotube (SWCNT) were conducted. Structures of C70H10 and the corresponding C70H10-AB adducts were fully optimized at the B3LYP/6-311G* level of theory. Calculated HOMO/LUMO energy gaps (E-g), C-13 NMR chemical shifts and IR/Raman parameters were analyzed and critically compared with available experimental data. Significant changes of carbon NMR atom chemical shifts (up to -100 ppm) and shielding anisotropies (up to -180 ppm) at sites of addition were observed. Functionalized SWCNTs produced IR and Raman spectra different from thepristine nanotube model. The selective changes in vibrational spectra will help in assigning the topology of functionalization at the nanotube wall.

Název v anglickém jazyce

DFT studies on armchair (5,5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment

Popis výsledku anglicky

Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H-2, O-2, N-2, NO and CO on external surface of H-capped pristine armchair (5,5) single-walled carbon nanotube (SWCNT) were conducted. Structures of C70H10 and the corresponding C70H10-AB adducts were fully optimized at the B3LYP/6-311G* level of theory. Calculated HOMO/LUMO energy gaps (E-g), C-13 NMR chemical shifts and IR/Raman parameters were analyzed and critically compared with available experimental data. Significant changes of carbon NMR atom chemical shifts (up to -100 ppm) and shielding anisotropies (up to -180 ppm) at sites of addition were observed. Functionalized SWCNTs produced IR and Raman spectra different from thepristine nanotube model. The selective changes in vibrational spectra will help in assigning the topology of functionalization at the nanotube wall.

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/GAP208%2F11%2F0105" target="_blank" >GAP208/11/0105: Rozšíření metod vibrační optické aktivity pro oblast biomolekul</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Graphics & Modelling

ISSN

1093-3263

e-ISSN

—

Svazek periodika

55

Číslo periodika v rámci svazku

Feb

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

10

Strana od-do

105-114

Kód UT WoS článku

000349587100010

EID výsledku v databázi Scopus

2-s2.0-84949134612