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

- We model pristine armchair (5, 5) single wall nanotube (SWCNT).
- We model SWCNT - CO, NO, N2, H, and O2 adducts.
- We examine changes in structural, IR/Raman and NMR parameters due to functionalization.
- Functionalization affects the DFT simulated IR/Raman and NMR spectra.