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

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    • Keywords


      Amino acid; tryptophan; solvation energy; functionalization; adsorption energy.

    • Abstract


      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.

    • Author Affiliations



      1. Department of Environmental Engineering, Henan Polytechnic Institute, Nanyang 473000, Henan, China
      2. Department of Mechanical and Electrical Engineering, Nanyang Normal University, Nanyang 473000, Henan, China
    • Dates

  • Bulletin of Materials Science | News

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