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A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Soltani, A. and Baei, M.T. and Tazikeh Lemeski, E. and Kaveh, S. and Balakheyli, H. (2015) A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes. Journal of Physics and Chemistry of Solids, 86. pp. 57-64.

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Abstract The electronic and adsorption properties of the pristine, Al-, Ga-, and Ge-doped BN nanotubes interacted with 5-fluorouracil molecule (5-FU) were theoretically investigated in the gas phase using the B3LYP density functional theory (DFT) calculations. It was found that the adsorption behavior of 5FU molecule on the pristine (8, 0) and (5, 5) BNNTs are electrostatic in nature. In contrast, the 5FU molecule (O-side) implies strong adsorption on the metal-doped BNNTs. Our results indicate that the Ga-doped presents high sensitivity and strong adsorption with the 5-FU molecule than the Al- and Ge-doped BNNTs. Therefore, it can be introduced as a carrier for drug delivery applications. © 2015 Elsevier Ltd.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Adsorption; Aluminum; Calculations; Electronic structure; Gallium; Germanium; Molecules; Nanostructures; Nanotubes; Surface properties; Yarn, 5-fluorouracil; Ab initio calculations; Adsorption behavior; Adsorption properties; BN nanotube; Drug delivery applications; High sensitivity; Metal-doped, Density functional theory
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 14 Jan 2017 09:46
Last Modified: 26 Dec 2017 08:06
URI: http://eprints.goums.ac.ir/id/eprint/4853

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