DFT calculations of NMR properties for GaP nanotubes

Density functional theory calculations were performed to investigate representative models of (6,0) zigzag and (4,4) armchair gallium phosphide nanotubes (GaPNTs). Nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for Ga-69 and P-31 atoms of the optimized structures. The calculated CS parameters indicated that the P atoms detect slight changes of electronic environment in the GaPNT structures, but the changes for the Ga atoms are more significant. Moreover, armchair GaPNTs could be considered a more reactive material than the zigzag model for interactions with other atoms or molecules.