No abstract

Zigzag (6,0) and armchair (3,3) Aluminum nitride nanotubes were investigated in perfect and H 2 O-attach states by using density functional theory (DFT) in level of B3LYP and 6-31G(d) basis set. For this purpose, Gaussian 09w program of package was used and after final optimization, structural and NMR parameters were studied. However, GIAO method was used and effects of attaching of H 2 O on values of chemical shift anisotropic and chemical shift isotropic were considered. Obtained results were shown that by attaching of H 2 O group, value of CS I and CS A , in various nucleuses 7 N and 13 Al more changed and was caused to some changes in different property of AlNNTs.