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

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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 BC2N nanotubes (BC2NNTs) in both gas and solvent phases. A significant tendency of tryptophan towards BC2NNTs was reported in both media. The aqueous solubility of adsorption of the BC2NNTs/tryptophan complex was studied through solvation energy calculations, indicating that this complex is highly soluble. The functionalization of BC2NNTs, verified by Fourier transform infrared analysis, significantly changes the adsorption energy and quantum molecular descriptors. The adsorption behaviour of BC2NNTs towards tryptophan indicates that the adsorption occurred considerably. According to adsorption energy and releasing possibility, it can be concluded that BC2NNTs can be applied as a tryptophan drug delivery agent in biological media.

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Authors and Affiliations

  1. Department of Environmental Engineering, Henan Polytechnic Institute, Nanyang, 473000, Henan, China

    Mingyang Su

  2. Department of Mechanical and Electrical Engineering, Nanyang Normal University, Nanyang, 473000, Henan, China

    Yiyuan Cheng

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  1. Mingyang Su
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  2. Yiyuan Cheng
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Correspondence to Mingyang Su.

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Su, M., Cheng, Y. Functionalization of single-wall BC2N nanotubes by using amino acid: DFT study. Bull Mater Sci 44, 151 (2021). https://doi.org/10.1007/s12034-021-02447-w

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  • DOI: https://doi.org/10.1007/s12034-021-02447-w

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