ABSTRACT
• Meaningful relationship between N 2 O emissions and cumulative covid-19 was observed. • Sc-phthalocyanine nanocones are fast response and hybrid N 2 O sensor. • Sc-phthalocyanine nanocones record promising values of recovery times for different attempt frequencies. • The N 2 O gas adsorption has a noticeable effect on μ, ω, η, and S values of porphyrin nanoring. • Physisorption of N 2 O Sc-phthalocyanine nanocones change band gap. • Cr- and Zn- phthalocyanine nanocones have the strongest and the weakest E ads of the N 2 O gas, respectively. The structural properties, electronic properties, and adsorption abilities of carbon nanocones doped with metallophthalocyanines (TM-PhCCNC, TM= Sc2+, Cr2+, Fe2+ and Zn2+) over nitrous oxide (N 2 O) molecule were investigated using the density functional theory method (DFT). The binding energies of TM-PhCCNC revealed that the Sc2+, Cr2+, Fe2+ and Zn2+ ions have a strong binding ability with PhCCNC. By calculating the adsorption energies of the N 2 O molecule on the surface of the TM-PhCCNC, the most stable positions and the equilibrium distance are obtained, and the charge transferred and electronic properties have been calculated. The results showed that the N 2 O molecule weakly interacts with Sc2+, Fe2+ and Zn2+-PhCCNC whereas strong adsorption occurred on Cr2+-PhCCNC. The high adsorption potential of TM-PhCCNC is due to the geometrical deformation of the TM doping site and the charge transfer between TM-PhCCNC and the N 2 O molecule. Moreover, a significant increase in the energy gap of the Sc2+-PhCCNC after adsorption of the N 2 O molecule is expected to be an available strategy for improving its electrical conductivity. The results revealed that Sc2+-PhCCNC may be a promising candidate for potential novel sensors for detecting the presence of N 2 O molecules. [Display omitted] [ FROM AUTHOR] Copyright of Journal of Molecular Structure is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full . (Copyright applies to all s.)