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首页> 外文期刊>Journal of structural chemistry >DISILINE-DOPED BORON NITRIDE NANOTUBES: A COMPUTATIONAL STUDY
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DISILINE-DOPED BORON NITRIDE NANOTUBES: A COMPUTATIONAL STUDY

机译：掺杂二氮杂硼的纳米管的计算研究

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摘要

The properties of the electronic structure of the Disiline-doped boron nitride nanotubes (Disiline-BNNTs) are investigated by a density functional theory (DFT) calculation. The structural forms are firstly optimized and the CS tensors calculated. Subsequently, the chemical-shielding isotropic (CS~I) and chemical shielding anisotropic (CS~A) parameters are found. The shielding values of boron (B) and nitrogen (N) atoms were calculated by Gauge-Including Atomic Orbital (GIAO), Continuous Set of Gauge Transformations (CSGT) and Individual Gauges for Atoms in Molecules (IGAIM) methods, using B3LYP/6-311+G~*. The B3LYP level of theory with IGAIM was the best method to evaluate the theoretical chemical shifts for studied models. The results reveal a significant effect of Disiline doping on the chemical shielding tensors at the sites of those ~(11)B and ~(15)N nuclei located in the nearest neighborhood of the Disiline-doped ring. Furthermore, the values of dipole moments and HOMO–LUMO gaps change in the Disiline-doped models in comparison with the original pristine model.
机译：通过密度泛函理论（DFT）计算，研究了Disiline掺杂的氮化硼纳米管（Disiline-BNNTs）的电子结构性质。首先优化结构形式并计算CS张量。随后，找到了化学屏蔽各向同性（CS〜I）和化学屏蔽各向异性（CS〜A）参数。硼（B）和氮（N）原子的屏蔽值使用B3LYP / 6，通过包括原子轨道的量规（GIAO），连续量规转换集（CSGT）和分子中原子的单个量规（IGAIM）计算得出-311 + G〜*。具有IGAIM的B3LYP理论水平是评估所研究模型的理论化学位移的最佳方法。结果表明，Disiline掺杂对位于Disiline掺杂环最近邻的〜（11）B和〜（15）N原子位点的化学屏蔽张量具有显着影响。此外，与原始模型相比，Disiline掺杂模型中的偶极矩和HOMO-LUMO间隙值发生了变化。

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