A Computational Study on the Purinethol Drug Adsorption on the AlN Nanocone and Nanocluster

Using density functional theory calculations, the adsorption behavior and electronic sensitivity of an Al12N12 nanocluster, and an AlN nanocone were investigated toward purinethol (PE) drug. The drug tends to adsorbs on the AlN nanocluster and nanocone via its N atom with adsorption energies about - 38.2 and - 23.4 kcal/mol, respectively. The AlN nanocluster suffers from a long recovery time of about 3.1 x 10(11) s at 298 K, and cannot be used as a sensor for PE drug. But the electrical conductivity of the AlN nanocone is largely increased by the PE drug adsorption which makes it sensitive to the drug. Also, AlN nanocone benefits from a short recovery time of about 20.8 s at room temperature. Thus, it was concluded that the AlN nanocone may be a promising candidate for detection of PE drug. We also show that by increasing the percentage of Hartree-Fock exchange in the functional, the adsorption energy is increased and the sensitivity is decreased.