Conclusions
In this study, density functional theory (DFT), NBO, and QTAIM
calculations were used to study the adsorption of CO molecule on the
surface of CNT and DNTs (by one dopant atom of N, B and S in their
structures). We have investigated two various configurations in which
the CO molecule included perpendicular and parallel structures on the
surface of CNT and DNTs. The adsorption energies of CO molecule on the
surface of CNT showed that this interaction was exothermic for the
parallel form of CNT (CNT-p) and the perpendicular form of NCNT
(NCNT-d), especially in three solvents (acetone, water and cyclohexane).