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Pure and Disiline-doped (6,0) AIN Nanotube: A Computational DFT Study on the NMR Parameters

Pure and Disiline-doped (6,0) AIN Nanotube: A Computational DFT Study on the NMR Parameters
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摘要 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. 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.
出处 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2013年第5期721-729,共9页 结构化学(英文)
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"
关键词 disiline DFT chemical shielding G1AO CSGT IGAIM method disiline, DFT, chemical shielding, G1AO, CSGT, IGAIM method
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