Ab initio and DFT study of the thermodynamic properties and nuclear magnetic resonance of (4, 4) armchair AlN nanotubes

Ab initio and DFT calculation were used to study thermodynamic and nuclear magnetic resonance of AlN (4, 4) armchair nanotube. Geometry optimization was done in the level of B3LYP and 6-31G*. For this purpose, the Gaussian 03w program was used as a package of program and after geometry optimization thermodynamic, and NMR parameters including σ isotropic and σ anisotropic tensors and asymmetric parameters which were studied by nuclei with using GIAO method. The obtained outcome was shown for all 27Al and 15N atoms. It suggests that this nanotube can act as nanosensor and could be used as a trace in drug delivery system.