Exploring the Capabilities of Pristine B₈₄ Nanocluster for Selective NO and N₂O Gases Detection Involved to COVID-19: A DFT Analysis

چکیده مقاله

To assess the potential of a pristine B₈₄ nanocluster as a chemical sensor, DFT studies were conducted to investigate the interaction between NO and N₂O gases and the surface of B₈₄. The optimized structure and electronic characteristics of pristine B₈₄, NO, and N₂O gas indicated that B₈₄ could detect NO gas effectively, while being a poor candidate for sensing N₂O gas. Further optimization using the PBE/6-31G(d) level of theory revealed that NO gas chemisorbed onto B₈₄ through favorable configurations S1 and S2, with E_ads values of − 25.45 and − 25.10 kcal/mol, respectively. The adsorption of NO significantly altered the electronic properties of B₈₄, resulting in a decrease in the energy gap between HOMO and LUMO orbitals of S1 and S2 configurations by approximately − 68.29% and − 63.41%, respectively, which could be used as a chemical signal. In contrast, the electrical properties of B₈₄ changed insignificantly after N₂O adsorption. Overall, the study suggests that B₈₄ could potentially serve as a sensor for detecting NO gas in the presence of N₂O. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2023.