Density Functional Theory Studies on Boron Nitride and Silicon Carbide Nanoclusters Functionalized with Amino Acids for Organophosphorus Pesticide Adsorption.

This study compares the properties of B₁₂N₁₂ and Si₁₂C₁₂ nanoclusters functionalized with tyrosine in the adsorption of organophosphorus pesticides, focusing on adsorption energy and electronic stability. The results indicate that B₁₂N₁₂/tyrosine exhibits more negative adsorption energies than Si₁₂C₁₂/tyrosine, suggesting stronger interactions and higher adsorption stability. Additionally, B₁₂N₁₂ demonstrates higher ionization energy and chemical hardness, enhancing its electronic stability during the adsorption process. In contrast, Si₁₂C₁₂ has higher electrophilicity and maximum electron transfer capacity, leading to greater variability in adsorption energy and more flexible electronic structure adjustments. These findings suggest that B₁₂N₁₂ nanoclusters have greater potential and application value as adsorption materials, particularly when modified with tyrosine. B₁₂N₁₂/tyrosine demonstrates higher stability and predictability in pesticide adsorption, making it more suitable for related applications. [ABSTRACT FROM AUTHOR]