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Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid

Zeng, X and Sarkar, A (2021) Density functional theory study to functionalization of BC2N nanotubes with cysteine amino acid. In: Journal of Molecular Modeling, 27 (3).

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Official URL: https://dx.doi.org/10.1007/s00894-021-04685-5


The density functional theory (DFT) was used to study the interaction of cysteine amino acid with (8, 0) zigzag single-walled BC2N nanotubes (BC2NNTs) both in gas and solvent phases. The interaction between cysteine amino acid and BC2NNTs is found to be energetically favorable in both phases. Based on the calculations of solvation energy, it can be seen that the dissolution of BC2NNT/amino acid complex in water is spontaneous. During the functionalization process, the quantum molecular descriptor and the energy of adsorption changed significantly. Findings suggest that the cysteine amino acid can be considerably adsorbed chemically onto the surface of BC2NNTs. Based on the Eg values obtained, the cysteine molecule caused a reduction in the Eg value, which also increased the reactivity and conductivity of functionalized BC2NNTs. According to the findings of chemical hardness, the kinetic stability of the functionalized nanotubes was better than pure nanotubes. As a result of this approach, Eg values are indicative of high propensity reaction and electron transfer. Our findings have shown that BC2NNTs can function as an appropriate drug delivery system for cysteine amino acid within biological systems for the adsorption of the drug and controlled drug release. © 2021, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.

Item Type: Journal Article
Publication: Journal of Molecular Modeling
Publisher: Springer Science and Business Media Deutschland GmbH
Additional Information: The copyright of this article belongs to Springer Science and Business Media Deutschland GmbH
Department/Centre: Division of Interdisciplinary Sciences > Centre for Nano Science and Engineering
Date Deposited: 11 Mar 2021 09:39
Last Modified: 11 Mar 2021 09:39
URI: http://eprints.iisc.ac.in/id/eprint/68087

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