Theoretical Investigation of Al and Ga Doped B12N12 Nanocage for Detecting and Capturing Lung Cancer-Related Volatile Organic Compounds

Acetone and Acrolein, lung cancer-related volatile organic compounds (VOCs), adsorbtion on Pristine and Al/Ga doped B_12 N_12 nanocage were employed using Density Functional Theory (DFT). The calculated interaction energies between pristine B_12 N_12 and the molecules indicate strong interactions, suggesting that this material can effectively capture Acetone and Acrolein molecules. Furthermore, notable changes in the electronic band gaps are observed, suggesting potential applications in molecular detection using electronic devices. The study then focused on investigating the effects of doping B_12 N_12 with aluminum (Al) and gallium (Ga) atoms to explore the impact of doping on the nanocage's interactions with molecules and its electronic properties. Calculations revealed that doped B_12 N_12 exhibits significantly enhanced interactions with molecules, accompanied by unique changes in its electronic structure. These results, further supported by the results of the dipole moment analysis, highlight the potential for developing materials that exhibit high efficiency in VOCs detection and capture.