In silico investigation of metalophthalocyanine substituted in carbon nanocones (TM-PhCCNC, TM= Sc²⁺, Cr²⁺, Fe²⁺and Zn²⁺) as a promising sensor for detecting N₂O gas involved in Covid-19

چکیده مقاله

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 (N₂O) 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 N₂O 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 N₂O 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 N₂O molecule. Moreover, a significant increase in the energy gap of the Sc²⁺-PhCCNC after adsorption of the N₂O 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 N₂O molecules. © 2023 Elsevier B.V.