A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes. (November 2015)

• Record Type: Journal Article
• Authors: Soltani, Alireza; Baei, Mohammad T.; Tazikeh Lemeski, E.; Kaveh, Sara; Balakheyli, Hanzaleh
• Is Part Of: Journal of physics and chemistry of solids. Volume 86(2015:Nov.)
• Page Start: 57
• Page End: 64
• Publication Date: 2015-11
• Subjects: Nanostructures -- Ab initio calculations -- Electronic structure -- Surface properties; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2015.06.008
• Languages: English
• ISSNs: 0022-3697

Abstract

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. Graphical abstract: Highlights: 5-fluorouracil adsorption over the pristine and doped BN nanotubes is investigated by DFT. NBO and dipole moment of BN nanotube changes to interaction with 5-FU molecule. Adsorption energy of 5-FU on Al-doped BN nanotube is more stable than other dopants. The change of Eg of the Ga-doped BN nanotube is more on the adsorption of 5-FU molecule.