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Influence of filling atoms on radial collapse and elasticity of carbon nanotubes under hydrostatic pressure

  • Article
  • Materials Science
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Science Bulletin

Abstract

Using molecular mechanics and molecular dynamics simulations, we focus on the influence of filling atoms on radial collapse and elasticity of single-walled carbon nanotubes (SWNTs). It is shown that the filled argon (Ar) and silicon (Si) atoms can effectively improve the resistance to high pressure and radial elasticity of SWNT, which may attribute to the strong repulsive force from the filled Ar(Si) atoms. However, due to the strong interaction of Cu atoms, filling Cu atoms deteriorate SWNT’s radial elasticity. In addition, it is found that the phase transitions of the atoms filled in SWNT occur in the process of loading and unloading pressure, so that the electrical properties of the SWNTs filled with atoms change in the process of loading and unloading pressure. In view of the restorability of SWNT filled with Si atoms upon unloading, the filled SWNTs can be used to develop a new class of nano-electronic devices such as pressure sensor, relay and memory, etc.

利用分子力学和分子动力学方法系统地研究了填充原子对碳纳米管径向塌陷和弹性的影响。结果表明,填充在碳纳米管中氩/硅原子的排斥作用可以有效改进碳纳米管的径向塌陷和弹性。然而,由于铜原子之间存在很强的相互作用,所以填充铜原子虽然能够改进碳纳米管的径向抗压能力,但是破坏了碳纳米管的径向弹性。另外,研究发现填充在碳纳米管中的氩/硅/铜原子在加载和卸载过程中发生了相变,进而会使填充的碳纳米管的电学性质发生改变。利用硅原子填充的碳纳米管在卸载中的可恢复性可以开发新型的纳米电子器件,如压力传感器、继电器、存储器等。

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Acknowledgments

This work was supported by the Natural Science Foundation of Shandong Province (ZR2014EMQ006), the Postdoctoral Science Foundation of China (2014M551983), the Open Foundation of National Engineering Research Center of Electromagnetic Radiation Control Materials (ZYGX2014K003-1), the Postdoctoral Applied Research Foundation of Qingdao City, the Qingdao Science and Technology Program (14-2-4-27-jch), and the Fundamental Research Funds for the Central Universities (14CX02019A).

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Authors and Affiliations

  1. College of Science, China University of Petroleum, Qingdao, 266580, China

    Zhi-De Han, Cui-Cui Ling, Qi-Kai Guo, Hong-Guang Sui & Jiao-Jian Yin

  2. National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu, 610054, China

    Zhi-De Han, Cui-Cui Ling, Hai-Peng Lu & Long-Jiang Deng

  3. State Key Laboratory of Heavy Oil Processing, China University of Petroleum, Qingdao, 266580, China

    Cui-Cui Ling

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  1. Zhi-De Han
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Correspondence to Cui-Cui Ling.

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Han, ZD., Ling, CC., Guo, QK. et al. Influence of filling atoms on radial collapse and elasticity of carbon nanotubes under hydrostatic pressure. Sci. Bull. 60, 1509–1516 (2015). https://doi.org/10.1007/s11434-015-0878-9

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  • DOI: https://doi.org/10.1007/s11434-015-0878-9

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