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

@inproceedings{Boshra2012StructuralSO,
  title={Structural Study of Boron-Nitride Nanotube with Magnetic Resonance ( NMR ) Parameters calculation via Density Functional Theory method ( DFT )},
  author={Asadollah Boshra and Ahmad Seif},
  year={2012}
}
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… CONTINUE READING