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

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 B and N 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—Boron-nitride nanotube, Density Functional Theory, Nuclear Magnetic Resonance (NMR).