Intermolecular interaction of AlO oxymetallic clusters in the detection of atmospheric pollutants: a DFT exploration of CO, CO, H, N, NO, NO, O, and SO, binding mechanisms.

Due to the lack of inherent geometric symmetry present in the structures of aluminum oxide clusters, determining their stable configuration becomes an exceedingly formidable task computationally. In this comprehensive analysis, we first propose the most stable state of AlO, determined through Density Functional Theory calculations at ωB97XD/Def2-TZVP level of theory. Multiple structural isomers were scrutinized for their stability and spin state, with the optimal structure determined using the bee colony algorithm for global optimization.