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Adsorption properties of B<inf>12</inf>N<inf>12</inf>, AlB<inf>11</inf>N<inf>12</inf>, and GaB<inf>11</inf>N<inf>12</inf> nanostructure in gas and solvent phase for phenytoin detecting: A DFT study

Abstract:

The adsorption properties of phenytoin (PHT) on B12N12, AlB11N12, and GaB11N12 nanoclusters were theoretically investigated to find a suitable sensor. All calculations were performed using the B3LYP-D density functional theory in the gas and solution phases. The absorption energy was –22.45, −55.67, and −53.33 kcal mol−1 for B12N12, AlB11N12, and GaB11N12 in their most stable configurations, respectively. After PHT adsorption on nanoclusters, their electrical conductivity changes occurred −28.19 %, 7.73 %, and 27.19 % for the B12N12, AlB11N12, and GaB11N12, respectively. Thus, it is clear that the B12N12 and GaB11N12 nanoclusters indicated a considerable change in electrical conductivity. On the other hand, the recovery time calculation based on transition theory confirmed that only the pristine B12N12 showed a short recovery time of 0.03 s, demonstrating that PHT adsorption on that is reversible and more favorable. The solution phase calculations showed that interacted complexes are stable in water and more sensitive and reactive toward the PHT molecule in the water phase. The UV–vis spectroscopy result revealed that the PHT/B12N12 complex exhibits a shift to higher wavelength (lower energies) regions. Therefore, it is concluded that the B12N12 nanocluster can be used as a suitable detector of phenytoin.