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

Abstract

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.