The carbon-doped (4,4) boron nitride nanotube: A computational NMR approach

Boron-11 and nitrogen-15 chemical shielding (CS) tensors are calculated to investigate the influence of carbon doping on the electronic structure properties of the (4,4) boron nitride nanotube. The calculated CS tensors are converted to isotropic and anisotropic chemical shielding. The results reveal that the properties of those boron and nitrogen atoms directly connected to carbon atoms are significantly changed while those of other atoms are almost remained unchanged. But some changes are also viewed for those nitrogen atoms located in the C-doped ring. The calculations are performed at the level of the density functional theory (DFT) using GAUSSIAN 98 package of program.