• MINGYANG SU

      Articles written in Bulletin of Materials Science

    • Functionalization of single-wall BC$_2$N nanotubes by using amino acid: DFT study

      MINGYANG SU YIYUAN CHENG

      More Details Abstract Fulltext PDF

      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.

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