A computational study of gallium phosphide nanotubes

Density functional theory (DFT) calculations were performed to optimize the structures of representative (10,0) zigzag and (6,6) armchair gallium phosphide nanotubes (GaPNTs). Electric filed gradient (EFG) tensors were also calculated for the 69Ga atoms of the optimized structures and they were converted to quadrupole coupling constants (Qcc). Similar optimized properties were obtained for the zigzag and armchair GaPNTs. The computed Qcc parameters for the 69Ga atoms indicated that the electronic environments of the Ga atoms of the tips of nanotubes are significantly different from those of the bodies of the nanotubes; however, the Ga atoms of the bodies of nanotubes almost detect similar electronic environments. The trend reveals the dominant roles of the Ga atoms of the tips of nanotubes in determining the properties of the GaPNTs.