The influence of small molecule adsorption on the spectral characteristics of B12N12 superatoms

The luminescent spectra of boron–nitrogen (BN) superatoms under the influence of small molecule excitation remain unexplored, yet hold promising prospects for application in luminescent materials. This study employs density functional theory to investigate the absorption and fluorescence emission spectra of small molecules (pyrazine, pyridine, and benzene) adsorbed on B12N12 superatoms. The findings reveal the formation of stable chemisorption structures, namely pyrazine-B12N12 and pyridine-B12N12, while benzene forms a physisorption structure benzene-B12N12. Interestingly, the adsorbed benzene enhances the absorption spectrum intensity of B12N12, while pyrazine and pyridine adsorbed significantly amplify the emission spectrum intensity of B12N12. Moreover, this study discusses the impact of variation in the number of adsorbed small molecules on spectral characteristics. Results indicate that the absorption spectra intensity of 2pyrazine-B12N12, 2pyridine-B12N12, and 2benzene-B12N12 is relatively robust, with 2benzene-B12N12 exhibiting a stronger emission spectrum intensity compared to benzene-B12N12 and 4benzene-B12N12. These computational findings offer valuable insights for the exploration of luminescent materials and serve as theoretical reference for experimental investigations.