Density functional theory study of boron nitride nanotubes: Calculations of the n-14 and b-11 nuclear quadrupole resonance parameters

作者：Bagheri Z; Mirzaei M^*; Hadipour N L; Abolhassani M R

来源：Journal of Computational and Theoretical Nanoscience, 2008, 5(4): 614-618.

• density functional theory
• electric field gradient
• nuclear quadrupole resonance
• boron nitride
• nanotube

The N-14 and B-11 nuclear quadrupole resonance (NQR) parameters were evaluated by calculations of the electric field gradient (EFG) tensors at the level of density functional theory (DFT) in a representative model of zigzag boron nitride nanotubes (BNNT). The model is consist of a 1-nm length of the (6,0) single-walled BNNT in three forms of H-capped, N-end and B-end tubes. Each of the three forms were allowed fully relax during the optimization process and then the EFG tensors at the sites of N-14 and B-11 nuclei were calculated in the optimized structures to evaluate NQR parameters. The results reveal that the considered system is divided into 4 equivalent electrostatic layers where the ending layers have the largest amounts of NQR parameters in the tube length. The NQR parameters of those nuclei at the central layer of tube (N3-layer and B3-layer) can be extended to longer lengths of BNNT systems. All the calculations were carried out by Gaussian 98 package of program.

• 出版日期2008-4