Study of Chemisorption and Sensing Performance of the Phenytoin Molecule on Be₁₂O₁₂ and GaBe₁₁O₁₂ Nanocages

Abstract
The stability and electronic properties of gallium clusters were investigated using DFT calculations with the B3LYP-D3/6-31G(d,p) method. The adsorption properties of these clusters toward the phenytoin (Phy) molecule were also evaluated. The results show that the Ga₄ and Ga₆ clusters are more stable than the others, suggesting that they are less reactive compared to the other clusters. The interaction of Ga_n clusters with the Phy molecule indicates strong adsorption of the molecule onto the cluster surfaces. The adsorption energies of Phy on the clusters were calculated, with values ranging from –101.5 to –218.4 kJ mol⁻¹, confirming strong chemisorption between the two species. The electronic properties of the Ga_n clusters were significantly altered after Phy adsorption. The variation in the bandgap (∆Eg) for these clusters was considerable (∆Eg ≥ 55%), suggesting that these clusters are highly sensitive to the Phy molecule, making them suitable candidates for use as sensors for phenytoin detection.

References

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