Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes,International Journal of Quantum Chemistry

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Electronic and vibrational hyperpolarizabilities of alkali‐ and alkaline‐earth‐doped boron nitride nanotubes
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-11-15 , DOI: 10.1002/qua.26093
Suélio Marques _{1,

2} , Marcos A. Castro ₁ , Renato B. Pontes ₁ , Salviano A. Leão ₁ , Tertius L. Fonseca ₁

Affiliation

This work reports the results of the vibrational corrections and frequency dependence to the first hyperpolarizabilities of the alkali‐ and alkaline‐earth‐doped boron nitride nanotubes. The electronic contributions were computed by means of the density functional theory with the M06‐2X functional, and the vibrational corrections were calculated using the perturbation theoretical method and the field‐induced coordinates methodology. The results for the electronic contribution show that such materials exhibit large first hyperpolarizabilities and electride characteristic. We also show that the distribution of the excess electron, which originates from the doping atoms, plays an important role in the large electronic hyperpolarizabilities (β^el). Moreover, our findings strongly indicate that the effect of vibrations on the hyperpolarizabilities can be quite important and can even be much larger than the electronic counterpart.

中文翻译：

碱土和碱土掺杂氮化硼纳米管的电子和振动超极化性

这项工作报告了对碱掺杂和碱土掺杂的氮化硼纳米管的第一超极化率的振动校正和频率依赖性的结果。电子贡献通过具有M06-2X功能的密度泛函理论进行计算，并使用微扰理论方法和场致坐标方法来计算振动校正。电子贡献的结果表明，这种材料表现出大的第一超极化性和电化特性。我们还表明，多余电子的分布，从掺杂原子起源，扮演大电子超极化的重要作用（β^埃尔）。此外，我们的发现有力地表明，振动对超极化率的影响可能非常重要，甚至比电子同类产品要大得多。

更新日期：2019-12-21

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