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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes
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Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

机译：多壁氮化硼纳米管的解压缩的动态方面

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摘要

Boron nitride nanoribbons (BNNRs) exhibit very interesting magnetic properties, which could be very useful in the development of spintronic based devices. One possible route to obtain BNNRs is through the unzipping of boron nitride nanotubes (BNNTs), which have been already experimentally realized. In this work, different aspects of the unzipping process of BNNTs were investigated through fully atomistic molecular dynamics simulations using a classical reactive force field (ReaxFF). We investigated multiwalled BNNTs of different diameters and chiralities. Our results show that chirality plays a very important role in the unzipping process, as well as the interlayer coupling. These combined aspects significantly change the fracturing patterns and several other features of the unzipping processes in comparison to the ones observed for carbon nanotubes. Also, similar to carbon nanotubes, defective BNNTs can create regions of very high curvature which can act as a path to the unzipping process.
机译：氮化硼纳米杆（BNNR）表现出非常有趣的磁性，这对于基于旋流器的装置的发育非常有用。获得BNNR的一种可能的途径是通过已经实验实现的氮化硼纳米管（BNNT）的解压缩。在这项工作中，通过使用经典的反应力场（Reaxff）通过完全原子分子动力学模拟研究了BNNTS的解压缩过程的不同方面。我们调查了不同直径和手性的多壁BNNT。我们的研究结果表明，手性在解压缩过程中起着非常重要的作用，以及层间耦合。与观察到的碳纳米管观察到的那些相比，这些组合方面显着改变了解压缩工艺的额落模式和几个特征。而且，类似于碳纳米管，有缺陷的BNNT可以产生非常高曲率的区域，其可以充当解压缩过程的路径。

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    E. Perim; P. A. S. Autreto; R. Paupitz;

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    Instituto de Fisica "Gleb Wataghin" Universidade Estadual de Campinas 13083-970 Campinas Sao Paulo Brazil;

    Instituto de Fisica "Gleb Wataghin" Universidade Estadual de Campinas 13083-970 Campinas Sao Paulo Brazil;

    Depamento de Fisica IGCE Universidade Estadual Paulista UNESP 13506-900 Rio Claw SP Brazil;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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