Asymmetric deformation density analysis in carbon nanotubes,International Journal of Quantum Chemistry

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Asymmetric deformation density analysis in carbon nanotubes
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-06-04 , DOI: 10.1002/qua.26277
Samad Amini ₁ , Seyed Mohammad Azami ₁

Affiliation

Electrons and holes as charge carriers appear when a molecular system is exposed to external electric field. For nonsymmetric molecules, the distribution of charge carriers is also nonsymmetric. Although symmetric distribution of charge carriers is expected when the molecular system is symmetric, as the present work shows, they are not symmetric unexpectedly; that is, electrons and holes are not each other's mirror images. In this respect, asymmetric deformation density analysis is introduced to measure the extent of asymmetric distribution of electrons and holes as charge carriers when the symmetric system is exposed to symmetric external potential. Segments of (5,0) carbon nanotubes with different lengths are selected as symmetric systems, and a linear electric field is applied along the principal axis as symmetric potential. Results show that, at high electric fields, electrons tend to localize at the ends, while holes tend to occupy the middle area of carbon nanotube segments. While charge carriers play a vital role in molecular conductivity, asymmetric distribution of electrons and holes in symmetric systems has not yet been reported.

中文翻译：

碳纳米管的不对称变形密度分析

当分子系统暴露于外部电场时，会出现电子和空穴作为载流子。对于非对称分子，电荷载流子的分布也是非对称的。尽管当分子系统对称时，电荷载流子的对称分布是可以预期的，但正如本研究表明的那样，它们并非意外地对称。也就是说，电子和空穴不是彼此的镜像。在这方面，引入不对称变形密度分析以测量当对称系统暴露于对称外部电势时，作为电荷载流子的电子和空穴的不对称分布程度。选择具有不同长度的（5,0）碳纳米管的段作为对称系统，并沿着主轴线施加线性电场作为对称电位。结果表明，在高电场下，电子倾向于位于末端，而空穴倾向于占据碳纳米管片段的中间区域。尽管电荷载流子在分子电导率中起着至关重要的作用，但尚未报道对称系统中电子和空穴的不对称分布。

更新日期：2020-07-20

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