An electronic structure study of O-terminated zigzag BN nanotubes: Density functional calculations of the quadrupole coupling constants

We have performed density functional theory (DFT) calculations to investigate the properties of the electronic structure of the oxygen (O) terminated zigzag boron nitride nanotubes (BNNTs). To this end, the atoms of the tips of the representative (6, 0) BNNT are doped by the O atoms. Electric field gradient (EFG) tensors have been calculated in different models of the investigated BNNT and converted to quadrupole coupling constants ( χ ) for B-11, N-14 and O-17 atoms. Our results indicated that the influence of O-termination on the properties of the electronic structure of the (6, 0) BNNT could be detected by the values of χ parameters. These values revealed that the strength of N–O bonds could be weaker than B–O ones.