Molecular dynamics simulation study on the interfacial contact behavior between single-walled carbon nanotubes and nanowires
Molecular dynamics simulation study on the interfacial contact behavior between single-walled carbon nanotubes and nanowires
复制标题
单壁碳纳米管与纳米线界面接触行为的分子动力学模拟研究
DOI：
10.1016/j.apsusc.2020.145696
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发表时间：
2020
影响因子：
6.7
通讯作者：
Xuesong Mei
中科院分区：
文献类型：
--
作者：
Jianlei Cui;Xiaoying Ren;Huanhuan Mei;Xuewen Wang;Jianwei Zhang;Zhengjie Fan;Wenjun Wang;Hironori Tohmyoh;Xuesong Mei
本文在原子尺度上研究了单壁碳纳米管（SWNTs）与纳米线之间的界面接触行为和原子构象演化。研究了单壁碳纳米管与其他不同类型纳米线之间的运动行为，包括单壁碳纳米管和纳米线的形态变化。在单壁碳纳米管与金属纳米线之间的体系中，空心圆柱形纳米管容易在非常短的时间内迅速坍塌并形成纳米带状结构。在此过程中，范德华能量（vdW）主导了碳纳米管的坍缩，其能量阈值无论温度、尺寸效应等因素如何都保持一致。因此，从原子构象的演变和vdW能量的变化揭示了相应的接触行为机制，以更好地理解单壁碳纳米管与均/非均质纳米线之间的相互作用机制。研究结果和机理为先进复合材料、光电薄膜和微纳功能器件等领域的杂化结构的设计和制造提供了有价值的理论指导。
In this paper, the interfacial contact behavior and atomic conformation evolution between single-walled carbon nanotubes (SWNTs) and nanowires are studied on an atomic scale. The motion behaviors between SWNTs and other different types of nanowires are investigated including the changes in morphology of both SWNTs and nanowires. In the systems between SWNTs and metal nanowires, the hollow cylindrical nanotubes are prone to collapse quickly and then form the nanoribbon-shaped structures within a remarkably short period of time. In the process, the van der Waals (vdW) energy dominates the collapse of carbon nanotubes, with whose energy threshold maintaining consistent regardless of the temperature, size effect, and other factors. Hence the corresponding contact behavior mechanism is revealed from the evolution of atomic conformations and the variation of vdW energy, to better understand the interaction mechanism between SWNTs and homogeneous/heterogeneous nanowires. Meanwhile the results and mechanism may provide valuable theoretical guidance for designing and fabricating hybrid structures in the fields of advanced composite materials, optoelectronic films and micro-nano functional devices.