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For the first time, the adsorption of 4-aminopyridine (4-AP) drug onto four X₁₂Y₁₂ 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 …