Abstract

For the first time, the adsorption of 4-aminopyridine (4-AP) drug onto four X (12) Y (12) fullerene-like nanocages (Al12N12, Al12P12, B12N12, and B12P12) was investigated using density functional theory (DFT) calculations at the M06-2X /6-311 g(d,p) theoretical level. We tried to study the relaxed structures of the adsorbed 4-AP drug on each cages by considering the calculations of bond distance, adsorption energy, charge analysis, frontier orbital analysis, dipole moment, and density of states. For each system, we found the transfer of charge from drug to nanocage that points to the p-type semiconducting property of nanocages. The bond formation of the drug with nanocages is resulted from the connection of nucleophilic part of 4-AP drug (as an electron-donating substance) with the electrophilic part of these nanocages. The adsorption energy of 4-AP was calculated to be - 1.36, - 1.09, - 1.35, and - 1.09 eV upon interaction with Al12N12, Al12P12, B12N12, and B12P12, respectively. The results reveal that, in all cases, the 4-AP is bonded covalently through the nitrogen. The bandgap of each nanocage (except Al12N12) is significantly reduced upon adsorption of 4-AP. Finally, it can be concluded that Boron- containing nanocages are better sensors for the 4-AP molecule than aluminum-containing owing to the higher changes in their bandgap.