Figure 2. Density of States (DOS) Plots of CNT and DNTs with CO Molecule
Also, QTAIM analyses showed that the nature of all interactions was
non-covalent and confirmed the potency of the interaction between CO
molecule and NCNT in the perpendicular form. The distribution of
electron density of atoms in the bonds was considered with NBO analyses.
According to the results, the interaction between CO molecule and NCNT
can be described as the donation of electron density from a lone pair
orbital on N (LP N) to antibonding orbitals of CO molecule (σ* C-O).
Finally, the change in the energy gaps (calculated from molecular
orbital population analysis) showed that CNT and NCNT were dramatically
sensitive to the adsorption of CO molecule and could be suitable for CO
detections.