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.
ir/raman single-walled carbon nanotube (swcnt) absorption dft and giao nmr homo/lumo gap