Atomic-Scale Simulation of the Contact Behavior and Mechanism of the SWNT-AgNW Heterostructure
Atomic-Scale Simulation of the Contact Behavior and Mechanism of the SWNT-AgNW Heterostructure
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SWNT/AgNW异质结构接触行为和机理的原子尺度模拟
DOI：
10.1021/acs.jpcc.9b05181
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发表时间：
2019-08-15
影响因子：
3.7
通讯作者：
Mei, Xuesong
中科院分区：
文献类型：
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作者：
Cui, Jianlei;Zhang, Jianwei;Mei, Xuesong
我们在原子尺度上研究了碳纳米管与银纳米线之间的双轴异质结构的界面接触行为。纳米管可以沿着纳米线外围移动并与银纳米线保持同步，并且在某些情况下，发生塌陷并迅速产生多米诺效应，该效应容易形成具有面对面π-π堆叠效应的双层石墨烯状结构，该结构牢固地粘附到纳米线表面。当扶手椅型纳米管的直径非常大时，已经形成的双层石墨烯状结构可以滚动到纳米线外围并缠绕在纳米线周围，以形成核/壳混合结构，该结构最终将转变为双壁碳纳米管结构。在受温度和纳米管结构等因素影响的其他情况下，碳纳米管不容易塌陷;相反，它保持其固有的圆形形状。界面接触行为的机理表明，货车德瓦尔斯相互作用在整个过程中起着重要的作用。界面接触行为和最终原子构型的影响可以为设计和制备具有广泛应用前景的杂化结构（如纳米电子器件和功能复合材料）提供有价值的理论指导。
We investigated the interfacial contact behavior of the side-to-side biaxial heterostructure between carbon nanotubes and silver nanowires on an atomic scale. The nanotubes can move along the nanowire periphery and keep pace with the silver nanowires, and in some cases, a collapse occurs and quickly creates a domino effect that readily forms the bilayer graphene-like structures with a face-to-face pi-pi stacking effect that adhere firmly to the nanowire surface. When the diameter of an armchair nanotube is very large, the bilayer graphene-like structure that has been formed can scroll onto the nanowire periphery and wrap around the nanowire to form a core/shell hybrid structure that will eventually be transformed into a double-walled carbon nanotube structure. In other circumstances that are affected by factors such as temperature and the nanotube structure, the carbon nanotube does not easily collapse; instead, it retains its intrinsic circular form. The mechanism for interfacial contact behavior reveals that the van der Waals interactions play an important role in the entire process. The effects of the interfacial contact behavior and the final atomic configuration may provide valuable theoretical guidance for designing and fabricating hybrid structures with broad potential applications, such as nanoelectronic devices and functional composite materials.