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Adsorption and sensing of an anticancer drug on the boron nitride nanocones; a computational inspection

Wang, C and Shen, L and Wu, L (2021) Adsorption and sensing of an anticancer drug on the boron nitride nanocones; a computational inspection. In: Computer Methods in Biomechanics and Biomedical Engineering, 24 (2). pp. 151-160.

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Official URL: https://doi.org/10.1080/10255842.2020.1815716


The electrical response of boron nitride nanocones (BNNCs) to 5-Fluorouracil (5FU) drug was investigated by first-principle density functional theory (DFT). The adsorption of 5FU causes a significant decrease in the BNNCs HOMO-LUMO gap (from 4.60 to 3.39 eV), thereby, the electrical conductivity has also increased. It indicates that the BNNCs could be an appropriate candidate for 5FU detection and may be used in the electronic sensors. Furthermore, the work function of BNNCs is influenced by the 5FU adsorption and the work function of BNNCs is reduce about 18.99%, it could also be a work function based sensor for the detection of 5FU. The BNNCs have also the advantage of short recovery time about 4.25 ms for desorption of 5FU.

Item Type: Journal Article
Publication: Computer Methods in Biomechanics and Biomedical Engineering
Publisher: Taylor and Francis Ltd.
Additional Information: The copyright for this article belongs to Taylor and Francis Ltd.
Keywords: Adsorption; Boron nitride; Computation theory; III-V semiconductors; Nanostructures; Nitrides; Work function, 5-fluorouracil; Anticancer drug; Electrical conductivity; Electrical response; Electronic sensors; First-principle density-functional theories; HOMO-LUMO gaps; Short recovery time, Density functional theory, boron nitride nanotube; fluorouracil; nanocone; antineoplastic agent; boron derivative; boron nitride; nanoparticle, Article; density functional theory; nonhuman; adsorption; chemistry; electric conductivity; human; molecular model; thermodynamics, Adsorption; Antineoplastic Agents; Boron Compounds; Electric Conductivity; Humans; Models, Molecular; Nanoparticles; Thermodynamics
Department/Centre: Division of Electrical Sciences > Computer Science & Automation
Division of Physical & Mathematical Sciences > Mathematics
Date Deposited: 13 Apr 2023 07:32
Last Modified: 13 Apr 2023 07:32
URI: https://eprints.iisc.ac.in/id/eprint/80582

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