A Density Functional Theory investigation on Gallium Nitride nanocage Ga12N12 as a carrier for BMSF-BENZ drug

Our investigation aims to examine the potential and capability of gallium Nitride nanocage (Ga12N12) to detect and adsorb BMSF-BENZ molecular. So, we assumed different configurations for the adsorbing of BMSF-BENZ drug on the surface of this nanocage. All configurations were optimized using Density Functional Theory at lanl2dz basis set with M06-2X, WB97XD levels of theory, then we selected the sites of the active atoms (Nitrogen atoms, Oxygen atoms, and Sulfur atom) to be adsorbed by the nanocage. The results obtained from adsorption energy, hardness-softness, and fermi energy showed that the interaction between BMSF-BENZ and Ga12N12 can be considered this nanocage as a promising adsorbent for this drug regarding adsorption energy Eads of BMSF-BENZ/Ga12N12 complexes were (-44.77, -20.32, -34.52, -38.36, -40.18, -33.88) kcal/mol and (-54.53, -28.13, -40.43, -45.58, -47.89, -37.25) kcal/mol for M06-2X and WB97XD levels of theory at gas phase respectively. Based on the work function results, the Ga12N12 can be an ampere metric sensor candidate for BMSF-BENZ molecule detection. It can be a proper molecular sensor material with high adsorption energy as the electrochemical sensor.