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First Principles Study of Tabun Adsorption on (6,0), (7,0), and (8,0) Boron Nitride Nanotubes

  • PHYSICAL CHEMISTRY OF NANOCLUSTERS AND NANOMATERIALS
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Abstract

In this study, we reported sensitivity of (6,0), (7,0), and (8,0) boron nitride nanotubes (BNNTs) toward tabun by using DFT method at the B3LYP/6-311G(d,p) level of the theory. Adsorption energies, DOS, HOMO/LUMO energy gaps, charge transfer, dipole moments, NBO, QTAIM, and second order perturbation energy (E2) were calculated. The most adsorption energy was obtained from the interaction of tabun and (6,0) BNNT. By evaluation of the energies we concluded that (6,0), (7,0), and (8,0) BN nanotubes are not suitable sensors for detecting tabun molecule. The obtained topological data confirmed the calculated adsorption energies.

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Authors and Affiliations

  1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Seyedeh Maryam Sadati Amiri, Mohammad Reza Zardoost & Majid Moradian

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  1. Seyedeh Maryam Sadati Amiri
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  2. Mohammad Reza Zardoost
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  3. Majid Moradian
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Correspondence to Mohammad Reza Zardoost.

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Amiri, S., Zardoost, M.R. & Moradian, M. First Principles Study of Tabun Adsorption on (6,0), (7,0), and (8,0) Boron Nitride Nanotubes. Russ. J. Phys. Chem. 95, 1892–1899 (2021). https://doi.org/10.1134/S0036024421090211

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  • DOI: https://doi.org/10.1134/S0036024421090211

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