Density Functional Study of 27Al and 14N Quadrupole Coupling Constants in the Carbon Doped (4,4) Single-Walled Armchair Aluminum Nitride Nanotube

Density functional theory (DFT) calculations are carried out to study the influence of carbon doping (C-doping) on the aluminum-27 and nitrogen-14 quadrupole coupling constants (C-Q) in a representative model of aluminum nitride nanotubes (AlNNTs). The model includes two perfect and C-doped forms of the (4,4) single-walled armchair AlNNT. To this aim, each of two forms of AlNNT is firstly optimized and then the electric field gradient (EFG) tensors are calculated and converted to CQ. Comparison of the calculated CQ values in two perfect and C-doped forms of AlNNT reveals that the influence of C-doping is significant at the sites of the nearest Al and N nuclei while those nuclei far from the C atoms do not show changes.