Impact of the edge of boron-nitride dots on the adsorption of clothianidin and dinotefuran insecticides

Through DFT calculations, we analyzed the adsorption of neonicotinoid insecticides, on armchair and zigzag boron-nitride nanostructures. We found adsorption energies from −0.33 eV to −0.43 eV, and the main interactions found in the complexes were hydrogen bonds, halogen bond B⋅⋅⋅Cl type, and weak attractive interactions. The systems exhibit ΔGap_LH up to 2.59 eV, and good electronic properties, ideal for their use as sensors of such insecticides. Applying solvent effects, the adsorption energy increased by 266 % for the systems with clothianidin, suggesting their possible use as capture platforms. The edge effects do not affect the adsorption of the neonicotinoid insecticides.