https://doi.org/10.1140/epjb/s10051-025-01107-w
Research - Condensed Matter
Transition metal (Ti, Zr, Pd, Pt) doping on boron nitride nanotubes for enhanced curcumin binding: A theoretical insight
1
Supramolecular Chemistry Research Unit and Center of Excellence for Innovation in Chemistry (PERCH-CIC), Department of Chemistry, Faculty of Science, Mahasarakham University, 44150, Maha Sarakham, Thailand
2
Multidisplinary Research Unit of Pure and Applied Chemistry, Department of Chemistry, Faculty of Science, Mahasarakham University, Kantharawichai, 44150, Maha Sarakham, Thailand
3
Computational Chemistry Center for Nanotechnology, Department of Chemistry, Faculty of Science and Technology, Rajabhat Maha Sarakham University, 44000, Maha Sarakham, Thailand
a
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Received:
2
September
2025
Accepted:
9
December
2025
Published online:
18
January
2026
Detection and adsorption behavior of the curcumin molecule on pristine boron nitride nanotube (BNNT) and transition metal (TM = Ti, Zr, Pd, and Pt)-doped (5,5) armchair BNNT was investigated using a density functional theory (DFT) analysis. Structural, energetic, and electronic properties of pristine and TM-doped BNNT, as well as their complexes with curcumin, were systematically investigated to assess their potential as drug delivery or sensing materials. The computed results display that the adsorption processes for all curcumin/BNNT and curcumin/TM-doped BNNT complexes are exothermic reaction. Two adsorption sites on the curcumin molecule were analyzed: the M site (central carbonyl and hydroxyl groups) and the H site (terminal phenolic OH and methoxy groups). Whereas pristine BNNT shows weak interactions at both sites, TM-doped BNNTs exhibit strong binding, particularly at the M site, in both gas and aqueous phases. A short adsorption distance and substantial charge transfer indicate a strong adsorption ability of the TM-doped BNNTs toward the curcumin molecule. The electronic structures of both pristine BNNT and TM-doped BNNTs are altered upon curcumin adsorption, as evidenced by changes in the energy gap, quantum molecular descriptors, and density of states plots. Therefore, the TM-doped BNNTs serve as a promising material for the delivery and sensing of curcumin molecule.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
