6533b826fe1ef96bd128511f

RESEARCH PRODUCT

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

Leszek StobinskiMarzena JankowskaJakub KaminskýTeobald Kupka

subject

Models MolecularNanotubeMaterials scienceMagnetic Resonance SpectroscopyIR/RamanMolecular ConformationElectrons02 engineering and technologyCarbon nanotube010402 general chemistrySpectrum Analysis Raman01 natural scienceslaw.inventionsymbols.namesakeComputational chemistrylawSpectroscopy Fourier Transform InfraredMaterials ChemistryMoleculeDFT and GIAO NMRHOMO/LUMO gapPhysical and Theoretical ChemistryHOMO/LUMOSpectroscopyNanotubes CarbonChemical shiftsingle-walled karbon nanotube (SWCNT)Carbon-13 NMR021001 nanoscience & nanotechnologyComputer Graphics and Computer-Aided Design0104 chemical sciencessymbolsPhysical chemistryQuantum TheoryThermodynamicsDensity functional theory0210 nano-technologyRaman spectroscopyabsorption

description

Abstract 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), 13C 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.

yearjournalcountryeditionlanguage
2015-02-01Journal of Molecular Graphics and Modelling
http://dx.doi.org/10.1016/j.jmgm.2014.11.006