The X (X = C, Si and Ge) doped BN nanotube: A computational study

We have performed density functional theory (DFT) calculations to investigate the influence of X-doping (X = C, Si and Ge) on the properties of the electronic structure of the zigzag boron-nitride nanotubes (BNNTs). A single boron and nitrogen atom in the representative (10, 0) BNNT are doped by the X atoms. Electric field gradient (EFG) tensors have been calculated for the different models of the investigated BNNT and converted to quadrupole coupling constants (CQ) for B-11 and N-14 atoms. Our results indicated that the CQ parameters are changed for N–X bonds more than those for B–X ones. The calculations were carried out using the Gaussian 03 software package.