Amantadine antiparkinsonian drug adsorption on the AlN and BN nanoclusters: A computational study

To find a sensor for Amantadine (AM) antiparkinsonian drug, we studied its interaction with Al₁₂N₁₂ and B₁₂N₁₂ nanoclusters by density functional theory calculations. The AM molecule attaches via its –NH₂ group to the Al or B atoms of Al₁₂N₁₂ or B₁₂N₁₂ with Gibbs free energy change about ?31.5 or ?26.1 kcal/mol. Increasing the AM concentration, the interaction becomes weaker due to steric effects. The AM adsorbs on the Al₁₂N₁₂ and B₁₂N₁₂ with two different mechanisms, including electrostatic and charge transfer, respectively. The AM significantly reduces the Al₁₂N₁₂ work function from 4.50 to 3.66 eV, increasing the electron field emission. Thus, the AlN cluster may be a work function type sensor. Upon the AM adsorption on the BN cage, the HOMO level is largely destabilized, reducing the E_g from 6.84 to 5.01 eV which largely increases the electrical conductivity. This indicates that the BN cluster may be a potential electronic sensor.