The C-doped zigzag AlN nanotube: A computational NMR study

The influence of carbon doping (C-doping) on the electrostatic properties of the (10,0) zigzag aluminum nitride nanotube (AlNNT) is studied by density functional (DFT) calculations of chemical shielding (CS) tensors at the sites of Al-27 and N-15 nuclei in the optimized undoped and C-doped models. The calculated parameters indicate that the Al and N atoms located at the mouths of nanotube have the smallest and the largest chemical shielding isotropic (CSI) values among other Al and N nuclei, respectively. In the C-doped model, the NMR parameters of those nuclei directly bonded to C atoms undergo significant changes while those of other nuclei undergo minor changes.