Butadiyne-linked porphyrin nanoring as a highly selective O₂ gas sensor: A fast response hybrid sensor

The butadiyne-linked six-metalloporphyrin nanoring (Mg₆-P₆) and it's complex with a hexapyridyl template, Mg₆-P₆·T₆ have a great potential for employment in future nanoelectronic applications such as a nanosensor for small gas molecules. The goal of this study is to scrutinize and improvement of the CO, N_2, and O₂ gas sensing capacity of Mg₆-P₆ and Mg₆-P₆·T₆ using DFT calculations at CAM-B3LYP/6-31G (d,p) level of theory. The geometrical structures, binding energies, band gaps, the density of states (DOS), adsorption energies, HOMO and LUMO energies, Fermi level energies (E_FL), NBO, FMO and TD-DFT spectrum were calculated to predict gas adsorption properties of Mg₆-P₆ and Mg₆-P₆·T₆ systems. Based on the calculated adsorption energies and remarkable decrease in the Eg, it is expected that the Mg₆-P₆ and Mg₆-P₆·T₆ are sensitive to O₂ molecule. Surprisingly, the Mg₆-P₆-O₂ and specially the Mg₆-P₆.T₆-O₂ record promising values of recovery times for different attempt frequencies. Therefore, the results open a way for the development of a new and selective O₂ nanosensor in the presence of CO and N₂ gas molecules.