title: DFT studies on armchair (5, 5) SWCNT functionalization. Modification of selected structural and spectroscopic parameters upon two-atom molecule attachment.
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), (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.
authors.affiliation: University of Opole, Faculty of Chemistry, 48 Oleska Street, 45-052 Opole, Poland.
authors.forename: Marzena
authors.initials: M
authors.lastname: Jankowska
authors.affiliation: University of Opole, Faculty of Chemistry, 48 Oleska Street, 45-052 Opole, Poland. Electronic address: teobaldk@gmail.com.
authors.forename: Teobald
authors.initials: T
authors.lastname: Kupka
authors.affiliation: Institute of Physical Chemistry, Polish Academy of Sciences, 44/52 Kasprzaka, 01-224 Warsaw, Poland.
authors.forename: Leszek
authors.initials: L
authors.lastname: Stobiński
authors.affiliation: Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Flemingovo nám 2, 166 10 Prague, Czech Republic. Electronic address: kaminsky@uochb.cas.cz.
authors.forename: Jakub
authors.initials: J
authors.lastname: Kaminský
mesh_terms: D004583:Electrons; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics
chemical_list: D037742:Nanotubes, Carbon
keywords: Absorption; DFT and GIAO NMR; HOMO/LUMO gap; IR/Raman; Single-walled carbon nanotube (SWCNT)