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Features of Parametric Point Nuclear Magnetic Resonance of Metals Implantation on Boron Nitride Nanotube by Density Functional Theory/Electron Paramagnetic Resonance

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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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Keywords: BN NANOTUBE; METAL; NMR; THERMO CHEMICAL

Document Type: Research Article

Publication date: November 1, 2014

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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