Nuclear Magnetic Resonance （NMR） parameters including isotropic and anisotropic chemical shielding parameters （CSI, CSA） and electronic structures were calculated using Density Functional Theory （DFT） for Disili...Nuclear Magnetic Resonance （NMR） parameters including isotropic and anisotropic chemical shielding parameters （CSI, CSA） and electronic structures were calculated using Density Functional Theory （DFT） for Disiline-doped Aluminum Nitride Nanotubes （Disiline-AlNNTs）. The 27Al and 15N nuclear magnetic resonance （NMR） was calculated by means of the GIAO, CSGT, and IGAIM methods. Geometry optimizations were carried out at the B3LYP/6-311＋G＊ level of theory using the Gaussian 98 program suite. The calculated parameters indicate that the Al and N atoms located at the mouths of nanotube have the smallest and largest chemical shielding isotropic （CSI） values among those of other identical ones, respectively. In the Disiline-doped model, the NMR parameters of those nuclei directly bonded to the C and Si atoms show significant changes, while other nuclei changes are inferior.展开更多
基金the financial support of this work by Payame Noor University "Professor’s Projects Funds"Mazandaran University of Medical Sciences "Professor’s Sabbatical Funds"
文摘Nuclear Magnetic Resonance （NMR） parameters including isotropic and anisotropic chemical shielding parameters （CSI, CSA） and electronic structures were calculated using Density Functional Theory （DFT） for Disiline-doped Aluminum Nitride Nanotubes （Disiline-AlNNTs）. The 27Al and 15N nuclear magnetic resonance （NMR） was calculated by means of the GIAO, CSGT, and IGAIM methods. Geometry optimizations were carried out at the B3LYP/6-311＋G＊ level of theory using the Gaussian 98 program suite. The calculated parameters indicate that the Al and N atoms located at the mouths of nanotube have the smallest and largest chemical shielding isotropic （CSI） values among those of other identical ones, respectively. In the Disiline-doped model, the NMR parameters of those nuclei directly bonded to the C and Si atoms show significant changes, while other nuclei changes are inferior.
