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Structural Study of Boron - Nitride Nanotube with Magnetic Resonance (NMR) Parameters Calculation via Density Functional Theory Method (DFT)

Authors: Asadollah Boshra, Ahmad Seif, Mehran Aghaei


A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at 11B and 15N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and especially at the ends but the nuclei in a layer feel the same electrostatic environment. All of calculations carried out using Gaussian 98 Software package.

Keywords: Density Functional Theory, Nuclear Magnetic Resonance (NMR), Boron-nitride nanotube

Digital Object Identifier (DOI):

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