N2O interaction with the pristine and 1Ca- and 2Ca-doped beryllium oxide nanotube: a computational study

Abstract

In this study, the electrical and structural parameters of pristine and 1Ca- and 2Ca-doped beryllium oxide nanotubes (BeONTs) before and after N2O adsorption are studied using density function theory (DFT). In the first step, we selected 15 models for the adsorption of N2O gas on the exterior and interior surfaces of nanotube and then the considered models are optimized using the B3LYP/6-31G(d, p) level of theory. The results indicate that the adsorption processes in all the models are physisorption and are endothermic. A strong interaction between N2O and 1Ca-, 2Ca-doped BeONTs increases the conductivity of nanotube, which acts a good candidate for make sensor for N2O gas. The ESP analysis shows that the nanotube is relatively electron rich in N2O/BeONTs complex, and the N2O is relatively electron poor. With 1Ca and 2Ca doping, stabilization energy (E2) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.