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Induced Metals on BN–Nanotube by DFT/EPR Methods

  • PHYSICAL CHEMISTRY OF NANOCLUSTERS AND NANOMATERIALS
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Abstract

In this study, the isolated boron nitride nanotube has been characterized using the B3LYP exchange-correlation functional of theory by electron paramagnetic resonance of EPR3 basis set. Then the effect of metals such as Li, Na, K, Be, Mg, and Ca inside BN–nanotube has been investigated. Nuclear Magnetic Resonance (NMR) parameters such as, isotropic chemical shielding, anisotropic chemical shielding, asymmetry, chemical shift anisotropy and total atomic charges of BN–nanotube including of metal systems have been calculated with GIAO approximation. It has been shown that the behavior of chemical shift tensor components (isotropic and anisotropic), chemical shift anisotropy, asymmetry and devotion depending on the metal that locating at the center of BN–nanotube that some of periodic transformations. Also, Atomic charge have considered to full alternation B, N and metal atoms in BN–nanotube determined the active sites of structures. Thermo chemical functions of relative enthalpy (ΔH), entropy (ΔS) and free Gibbs energy (ΔG) have been calculated. Our investigation exhibited that some metal atoms can strongly bind to the BN–nanotube to enhance the potential electronic molecular effects of these compounds for various applications.

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Authors and Affiliations

  1. Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Fatemeh Mollaamin & Majid Monajjemi

  2. Department of Chemistry, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Sara Shahriari

  3. Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Majid Monajjemi

Authors
  1. Fatemeh Mollaamin
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  2. Sara Shahriari
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  3. Majid Monajjemi
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Correspondence to Fatemeh Mollaamin.

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Mollaamin, F., Shahriari, S. & Monajjemi, M. Induced Metals on BN–Nanotube by DFT/EPR Methods. Russ. J. Phys. Chem. 95 (Suppl 2), S331–S337 (2021). https://doi.org/10.1134/S003602442115019X

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  • DOI: https://doi.org/10.1134/S003602442115019X

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