Investigation of the site-specific binding interactions and sensitivity of ochratoxin with aluminum nitride (Al12N12) nanoclusters. An intuition from Quantum Chemical Calculations
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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
Keywords
QH Natural history, QH301 Biology, QR Microbiology