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

Abstract

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.