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Ga-doped and antisite double defects enhance the sensitivity of boron nitride nanotubes towards Soman and Chlorosoman

Javan, M.B. and Soltani, A. and Ghasemi, A.S. and Lemeski, E.T. and Gholami, N. and Balakheyli, H. (2017) Ga-doped and antisite double defects enhance the sensitivity of boron nitride nanotubes towards Soman and Chlorosoman. Applied Surface Science, 411. pp. 1-10.

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Abstract

Adsorption of Soman and Chlorosoman over the outer surface of boron nitride nanotube (BNNT) was studied using density functional theory (DFT) calculations to consider its sensitivity toward mentioned nerve agents. Then, we studied the sensitivity of Ga-doped BNNT and double-antisite defective BNNT (d-BNNT) effects towards adsorbed molecule resulting in eye-catching sensitivity of defected adsorbents representing strong chemical adsorption on the Ga-doped BNNT, while they are mainly physisorbed on the pure BNNT with negligible electronic properties. Density of states (DOSs) was analyzed for further understanding of electronic properties of the applied configurations. Charges were moved from BNNT to the single molecules while in case of Ga-doped and d-BNNT; the charges were transferred from single molecules to the defected adsorbents. These along with outcomes of quantum molecular descriptors, difference in energy gap (Eg), and dipole moments clearly reveal that the d-BNNT is a promising sensor material for the detection of these nerve agents. © 2017 Elsevier B.V.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Adsorption; Boron nitride; Electronic properties; Molecules; Nanotubes; Nitrides; Point defects; Yarn, Adsorbed molecules; BNNT; Boron-nitride nanotubes; Chemical adsorption; Chlorosoman; Density of state; Quantum molecular descriptors; Soman, Density functional theory
Subjects: مقالات نمایه شده محققین دانشگاه در سایت ,Web of Science ,Scopus
Divisions: UNSPECIFIED
Depositing User: GOUMS
Date Deposited: 18 Jun 2017 19:40
Last Modified: 18 Jun 2017 19:40
URI: http://eprints.goums.ac.ir/id/eprint/5137

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