Functionalization of single-wall BC2N nanotubes by using amino acid: DFT study

Density functional theory (DFT) was applied to calculate the interaction of an essential vital amino acid called tryptophan, with (8, 0) zigzag single-wall BC 2 N nanotubes (BC 2 NNTs) in both gas and solvent phases. A significant tendency of tryptophan towards BC 2 NNTs was reported in both media. The aqueous solubility of adsorption of the BC 2 NNTs/tryptophan complex was studied through solvation energy calculations, indicating that this complex is highly soluble. The functionalization of BC 2 NNTs, verified by Fourier transform infrared analysis, significantly changes the adsorption energy and quantum molecular descriptors. The adsorption behaviour of BC 2 NNTs towards tryptophan indicates that the adsorption occurred considerably. According to adsorption energy and releasing possibility, it can be concluded that BC 2 NNTs can be applied as a tryptophan drug delivery agent in biological media.