The influence of NH3 -attaching on the NMR parameters in the zigzag BN nanotube |
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| Authors: | Ehsan Zahedi Ali Bodaghi Ahmad Seif Asadollah Boshra |
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| Affiliation: | 1. Department of Chemistry, Islamic Azad University, Shahrood Branch, Shahrood, Iran;2. Department of Chemistry, Islamic Azad University, Toyserkan Branch, Toyserkan, Iran;3. Nanoscience Computational Laboratory, Islamic Azad University, Boroujerd Branch, Boroujerd, Iran |
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| Abstract: | Two models of (10, 0) boron nitride nanotubes (BNNTs), perfect and Ammonia-attached, were studied in order to evaluate the influence of NH3-attaching on the B-11 and N-15 nuclear magnetic resonance in the (10, 0) boron-nitride nanotube (BNNT) for the first time. At first, based on density functional theory (DFT) each of the structures was optimized using B3LYP/6-31G (d) model chemistry. At the next step, the chemical-shielding (CS) tensors were calculated using the B3LYP/6-31G (d, p) level of theory in both of the relaxed forms and were converted to experimentally measurable nuclear magnetic resonance (NMR) parameters, i.e. chemical-shielding isotropic (CSI) and chemical-shielding anisotropic (CSA). Our calculation revealed that in the NH3-attached BNNT (the most stable model) the B atom chemically bonded to the NH3 molecule has the largest chemical-shielding isotropic (CSI) and the smallest chemical-shielding anisotropic (CSA) values among the other boron nuclei. Additionally, the NMR parameters of those nuclei directly bonded to the boron dramatically change while those of the other B nuclei remain almost unchanged. |
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| Keywords: | Boron nitride nanotube Density functional theory Ammonia-attached Nuclear magnetic resonance |
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