DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment
Language English Country United States Media print-electronic
Document type Journal Article, Research Support, Non-U.S. Gov't
PubMed
25437097
DOI
10.1016/j.jmgm.2014.11.006
PII: S1093-3263(14)00183-1
Knihovny.cz E-resources
- Keywords
- Absorption, DFT and GIAO NMR, HOMO/LUMO gap, IR/Raman, Single-walled carbon nanotube (SWCNT),
- MeSH
- Electrons MeSH
- Quantum Theory * MeSH
- Magnetic Resonance Spectroscopy MeSH
- Molecular Conformation MeSH
- Models, Molecular * MeSH
- Nanotubes, Carbon chemistry MeSH
- Spectrum Analysis, Raman * MeSH
- Spectroscopy, Fourier Transform Infrared MeSH
- Thermodynamics MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Names of Substances
- Nanotubes, Carbon MeSH
Density functional theory (DFT) studies on adsorption of several gaseous homo- and hetero-diatomic molecules (AB) including H2, O2, N2, 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 (Eg), (13)C 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 the pristine nanotube model. The selective changes in vibrational spectra will help in assigning the topology of functionalization at the nanotube wall.
Institute of Physical Chemistry Polish Academy of Sciences 44 52 Kasprzaka 01 224 Warsaw Poland
University of Opole Faculty of Chemistry 48 Oleska Street 45 052 Opole Poland
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