Influence of the adsorption of toxic agents on the optical and electronic properties of B12N12 fullerene in the presence and absence of an external electric field

Abstract

The interaction energies and optoelectronic properties, in the presence and absence of an electric field, have been studied for the interaction of B₁₂N₁₂ with the toxic agents sarin (SF) and chlorosarin (SC) using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The results demonstrate that the PO group of SF and SC molecules can adsorb on the B₁₂N₁₂ with binding energies of −0.75 and −0.79 eV for the PBE functional, respectively. However, the binding energy of SC on B₁₂N₁₂ is slightly higher than that of SF. It was found that the electric field in the +Y direction increases the binding energies of the SF and SC molecules, while the electric field in the +X direction decreases the adsorption energy. Our computational results show the capability of B₁₂N₁₂ fullerene as a sensor for potential applications in the detection of toxic agents (SF and SC) under an external electric field.