Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes.

Electronic and vibrational properties of different single-walled carbon nanotubes (SWNTs) interacting with a CO2 molecule are investigated through the use of density functional theory (DFT) calculations and the discrete variable representation (DVR) method, respectively. We observed a considerable geometry difference between pristine and doped nanotubes. Consequently, a greater binding energy between the former type of nanotubes and the adsorbing molecule is achieved, a fact that finds experimental support and leads us to consider cobalt-doped nanotubes as promising candidates for chemical sensors.