Comprehensive theoretical investigation of N2O gas adsorption on the single-wall carbon nanotube

In this work, the interactions of single-wall carbon nanotube (SWCNT) with Nitrous oxide (N2O) gas considered using density functional theory (DFT) calculations. DFT calculations confirmed the energetic stability of the optimized studied geometries and revealed that N2O molecule adsorbed on the pristine SWCNT through weak van der Waals (vdW) interaction, which means that the adsorption is physisorption process. The quantum theory of atom in molecule (QTAIM) has been also used to examine the properties of the bond critical points (BCPs): their electron densities (BCP) and Laplacians (2BCP). The nature of charge transfer between the gas molecule and the nanotube is also clarified