Spectral Properties of <scp>BN</scp> Superatom Excited by Small Molecule Adsorption

ABSTRACT The luminescence characteristics of small molecules excited BN superatoms remain unexplored, despite their potential applications in material luminescence. In this study, we investigated the absorption and fluorescence emission spectra of three small molecules (pyrazine, pyridine, and benzene) adsorbed on B 16 N 16 using first principle. Our results reveal that pyridine and pyrazine form stable chemisorption structures, namely pyrazine‐B 16 N 16 and pyridine‐B 16 N 16 , while benzene forms a physisorption structure, benzene‐B 16 N 16 ‐4V, upon adsorption. Both the chemisorption of pyrazine and pyridine and the physisorption of benzene strengthen the emission spectrum intensity of B 16 N 16 , but the enhancement effect of the former is more pronounced. Additionally, the influence of varying numbers of small molecule adsorption on spectral characteristics is discussed, noting that the adsorption of multi‐small molecules weakens the absorption and emission spectra. The optical band gap analysis indicates that pyrazine‐B 16 N 16 has a narrower optical band gap than B 16 N 16 , pyridine‐B 16 N 16 , and benzene‐B 16 N 16 ‐4V, suggesting that the pyrazine‐adsorbed system is more readily excited. These findings present a strategic approach to luminescent materials and serve as a theoretical foundation for experimental investigations.