The adsorption of amantadine antiparkinsonian drug on the B24N24 and Al24N24 nanoclusters: An investigation using the density functional theory

Abstract

By employing the density functional theory (DFT), the present investigation studied the adsorption of an anti-Parkinson drug called Amantadine (AM) onto the nanoclusters of B24N24 and Al24N24. Through their –NH2 group, the molecules of Amantadine interacted with the B or Al head of the AlN(BN) nanoclusters, and it was found that the change in the free Gibbs energy was –32.3 (−27.2) kcal/mol. The increased dosage of Amantadine led to weaker AM/cluster interactions, which is attributable to the steric effect. The molecule of Amantadine was subjected to electrostatic adsorption onto the nanoclusters of AlN and charge transfer adsorption onto the nanoclusters of BN. The Amantadine adsorption led to a dramatic decrease from 4.47 eV to 3.63 eV in the work function of the AlN nanoclusters. As a result, the electron field emission improved. Thus, one may use AlN nanoclusters as an Φ-type chemical sensor for the detection of Amantadine molecules. The AM adsorption onto the BN nanoclusters resulted in noticeable HOMO destabilization and decreased HOMO-LUMO energy gap from 6.84 eV to 5.67 eV. Consequently, a great increase was observed in the electrical conductivity of the BN nanoclusters. As a result, one may use BN nanoclusters as a suitable candidate for manufacturing electronic sensors with the capability of detecting Amantadine.