The pristine and carbon, silicon or germanium-substituted (10,0) BN nanotube: A computational DFT study of NMR parameters

The geometrical structure and nuclear magnetic resonance (NMR) parameters of the pristine as well as carbon, silicon and germanium-doped (10,0) boron-nitride (BN) nanotubes have been studied using a DFT-B3LYP method for the first time. When either a Ge, C or Si atom is substituted for a single B or N in the BN nanotube, the dopant atom extends outward from the surface of the nanotube. Our results show that Ge extends more from the surface than C or Si. It was found that the NMR parameters are significantly changed for those B and N nuclei that bond directly to C, Si or a Ge dopant. The calculations were carried out using the Gaussian 03 software package. (C) 2010 King Saud University. All rights reserved.