Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations

Abstract

Density functional theory (DFT) computing was used in this study to examine the feasibility for detecting the interaction of nitrogen (Ochra@AlN...N), oxygen (Ochra@AlN...O), and chlorine (Ochra@AlN...Cl) with the surface of an aluminum nitride (Al12N12) nanocluster. The DFT/PBE0-D3/aug-cc-pVDZ approach was heavily utilised in the computations of the quantum electronic structural characteristics, interaction energies, and sensing parameters. Fascinatingly, the results showed that Ochra@AlN...O, with a value of 2.04 eV, possessed a higher energy gap, making it the most stable among the spatial orientations. Meanwhile, Ochra@AlN...Cl had the lowest energy gap of 1.55 eV, making it the least stable and more reactive compound. More so, the natural bond analysis (NBO) analysis indicated that Ochra@AlN...O has the highest energy of perturbation among adsorption atoms. However, a decrement was observed in the energy value for Ochra@AlN...Cl, Ochra@AlN...N, and Ochra@AlN...O with energy values of 1.55, 1.82, and 2.04 eV, respectively, compared to the energy gap value of 2.37 eV of the Al12N12 nanocluster. Also, the adsorption study showed that Ochra@AlN...O interaction had the greatest negative adsorption energy of -2.466 eV and thus, possesses the fastest recovery time of 3.3E-158 s. The recovery time for Ochra@AlN...N was 1.6E-156 s, and the least responsive was Ochra@AlN...Cl with a recovery time of 1.94E-86. Ochra@AlN...Cl indicated the fastest response with a time of 1.616 s, followed by 1.757 s for Ochra@AlN...N, and the least responsive was Ochra@AlN...O with 1.881 s. Thus, it can be inferred that Ochra@AlN...O is the most preferred spatial orientation and interaction site of ochratoxin upon interaction with the AlN surface due to its high adsorption energy, stability, perturbation energy, and recovery time. Using the aforementioned method, this study provides valuable insights into the interactions of Ochra with the AlN surface and its potential as a sensing material.