Performance of C₆₀ fullerene, pristine, and Si/Al-doped B₁₂N₁₂ fullerenes as potential sensor for dacarbazine drug

In this research, the potential applicability of fullerene (C₆₀), boron nitride cage (B₁₂N₁₂), and (Al/Si)-doped fullerene as an efficient sensing substance for the detection of dacarbazine (DAC) has been explored using density functional theory. The adsorption of DAC on nanocages surface was evaluated by using adsorption energy, quantum theory of atoms in molecule, natural bond orbital (NBO), and frontier molecular orbital (FMOs) analysis. The Al-doped BNNCs exhibit the greatest adsorption energy, while the C₆₀ clusters have the least. B₁₂N₁₁Si and C₆₀ cannot be suitable adsorbents for potential sensor due to the positive free energy. The DAC drug molecule prefers to be adsorbed on boron nitride cage with the aid of its carbonyl group and nitrogen head with an adsorption energy of about − 27.4171 and − 14.3520 kcal/mol, respectively. The large reduction of the HOMO–LUMO gaps of the B₁₂N₁₂ and AlB₁₁N₁₂ after the adsorption of drug reflects not only good selectivity but also easy recovery of the sensor, which suggests them as suitable sensors for DAC detection.