First-principles investigation on the role of static electric fields in A-234 adsorption on Al12X12 (X = N, P) nanocages

The adsorption of toxic A-234 over the surface of Al₁₂N₁₂ and Al₁₂P₁₂ nanocages in the presence and absence of an electric field is analyzed utilizing density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The study determines that the P=O group of A-234 molecule adsorbs on to the surface of Al₁₂N₁₂ and Al₁₂P₁₂ nanocages with adsorption energies of −2.06 and −1.74eV respectively. On application of an external electric field along + X and +Y axis, it was observed that the field perpendicular to P=O (+Y) reduced the adsorption energies of the complex. On the other hand, the electric field applied parallel to the P=O bond direction (along the +X axis) increased the adsorption energies. In contrast, applying the field along the +Y axis decreased the adsorption energy, which can enhance the sensing properties of the nanocage. Our computational outcome presents the proficiency of Al₁₂N₁₂ and Al₁₂P₁₂ nanocages as potential sensor for the detection of A-234 under external electric field.