材料科学

种子法生长碳纳米管的反应分子动力学

  • 习思思 ,
  • 刘馥 ,
  • 董自强 ,
  • 孙强 ,
  • 邓振炎 ,
  • 赵新洛 ,
  • 刘轶
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  • 1. 上海大学 材料基因组工程研究院, 上海 200444;
    2. 济宁学院 物理与电子工程学院, 山东 曲阜 273155;
    3. 上海大学 理学院, 上海 200444

收稿日期: 2025-05-06

  网络出版日期: 2025-09-16

基金资助

国家自然科学基金面上资助项目(52373227)

Reactive molecular dynamics of seed-based growth of carbon nanotubes

  • XI Sisi ,
  • LIU Fu ,
  • DONG Ziqiang ,
  • SUN Qiang ,
  • DENG Zhenyan ,
  • ZHAO Xinluo ,
  • LIU Yi
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  • 1. Materials Genome Institute, Shanghai University, Shanghai 200444, China;
    2. College of Physics and Electronic Engineering, Jining University, Qufu 273155, Shandong, China;
    3. College of Sciences, Shanghai University, Shanghai 200444, China

Received date: 2025-05-06

  Online published: 2025-09-16

摘要

未来碳基电子器件的构筑材料需要特定直径及能带带隙的单壁碳纳米管(single-walledcarbon nanotubes,SWCNTs),但目前在实验上实现特定直径和手性的碳纳米管选择性制备仍面临巨大挑战.利用碳纳米管作为种子模板可以生长特定直径和手性的SWCNTs,但对其微观生长机制还缺乏清晰理解.首次基于自主开发的新一代ReaxFF全碳反应力场,采用分子动力学模拟系统研究了种子法选择性生长SWCNTs的微观过程.通过设计不同直径、手性指数及边缘结构的开口短碳纳米管作为种子,系统揭示了SWCNTs上下边缘结构演化和生长机制及其微观调控规律.此外,还探讨了氢在SWCNTs生长过程中的作用,发现氢在SWCNTs形成的关键步骤中发挥重要影响,为理解氢对SWCNTs选择性生长的作用机制提供了新的视角.不仅阐明了种子法生长SWCNTs的微观机制,还为实现特定直径和手性的可控实验制备提供了理论依据,对碳基电子器件材料的设计与应用具有一定参考价值.

本文引用格式

习思思 , 刘馥 , 董自强 , 孙强 , 邓振炎 , 赵新洛 , 刘轶 . 种子法生长碳纳米管的反应分子动力学[J]. 上海大学学报(自然科学版), 2025 , 31(4) : 571 -590 . DOI: 10.12066/j.issn.1007-2861.2685

Abstract

The construction of future carbon-based electronic devices requires single-walled carbon nanotubes (SWCNTs) with specific diameters and electronic bandgaps. However, the selective synthesis of carbon nanotubes with controlled diameters and chirality remains a significant experimental challenge. Using carbon nanotubes as seed templates can promote the growth of SWCNTs with specific diameters and chirality, yet the microscopic growth mechanisms remain poorly understood. This study systematically investigated the microscopic processes of seed-based growth of SWCNTs through molecular dynamics simulations based on a newly developed next-generation all-carbon ReaxFF reactive force field. By designing open-ended short carbon nanotubes with varying diameters, chiral indices, and edge configurations, the study revealed the structural evolution and growth mechanisms at both ends of SWCNTs, along with their microscopic regulation principles. Moreover, the role of hydrogen during the growth process was explored, demonstrating its critical influence in key steps of SWCNT formation. These findings provide new insights into the role of hydrogen in the selective growth of SWCNTs. This work not only elucidates the mechanism of seed-based growth of SWCNTs but also offers theoretical guidance for the controlled experimental synthesis of SWCNTs with specific diameters and chirality, contributing to the design and application of carbon-based electronic device materials.

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