Phenytoin drug detection study through the B24N24 and Al24N24 nano-clusters in gas and solvent phase: DFT, TD-DFT, and thermodynamic study

•To explore a potential chemical sensor for phenytoin, the B24N24 and Al24N24 nano-clusters were utilized.•Negative adsorption energies are observed in the all nano-clusters.•The B24N24 indicated high sensitivity towards the adsorption of phenytoin.•The recovery time of the B24N24 was equal to 1.52 × 10−5 s, which showed a practical short recovery time.•B24N24 nano-cluster can be a promising sensor for phenytoin drug.