Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: a DFT study

Abstract

We carried out detailed density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations upon 5-aminolevulinic acid-functionalized B₁₂N₁₂ and B₁₆N₁₆ nanoclusters with the B3LYP, B3PW91, and PBE methods using the 6-311+G** basis set. The calculated adsorption energies of 5-aminolevulinic acid with the BN nanoclusters were evaluated at T = 298.15 and 311.15 K in the gaseous and aqueous environments with the B3LYP, B3PW91, and PBE methods. Our results showed that the adsorption of the 5-AVA molecule (NH₂ group) with B₁₂N₁₂ is more favorable than – with the B₁₆N₁₆ nanocluster in the gas and solvent phases. It is anticipated that a 5-aminolevulinic acid (5-AVA) drug incorporating BN clusters could find application in drug delivery systems and in biomedical devices.