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

Result code in 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>
Result on the web
<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>

Result language
angličtina
Original language name
DFT studies on armchair (5,5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GAP208%2F11%2F0105" target="_blank" >GAP208/11/0105: Expanding the Optical Activity Method to the Realm of Biomolecules</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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