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

Abstract

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… (More)

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