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 (E 2) and charge density of three oxygen atoms around the dopant decrease and the dipole moment of nanotube increases significantly from original values.
Highlights
Nitrous oxide (N2O) gas is a colorless, non-flammable gas, with a slightly sweet odor and taste
A strong interaction between N2O and 1Ca, 2Ca-doped beryllium oxide nanotubes (BeONTs) increases the conductivity of nanotube, which acts a good candidate for make sensor for N2O gas
The A and B models are used to identify the vertical adsorption of N2O gas from the O side and N side on the outer surface of nanotube, respectively, whereas the C and D models are used to show the horizontal adsorption of N2O gas on the forward and backward surfaces of nanotube, respectively
Summary
Nitrous oxide (N2O) gas is a colorless, non-flammable gas, with a slightly sweet odor and taste. It is known as ‘‘laughing gas’’ due to the euphoric effects of inhaling it [1]. N2O gas has been generated as a byproduct of nitric and adipic acids [2,3,4]. It is used in surgery, dentistry, as a powerful oxidizer in rocket propellants, in motor racing, and as a good solvent for many organic compounds [5,6,7]. After the discovery of carbon nanotube and studying the structural parameters and applications of it, many efforts have been focused to find other nanotubes
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