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

Abstract

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 Eg 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.