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

作者：Seif Ahmad^*

来源：Superlattices and Microstructures, 2011, 50(1): 14-20.

DOI：10.1016/j.spmi.2011.04.004

• Boron-nitride nanotubes
• Doping
• Density functional theory
• Electric field gradient

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.

• 出版日期2011-7