Mechanical and thermal properties of carbon-based low-dimensional materials
Mechanical and thermal properties of carbon-based low-dimensional materials
复制标题
DOI：
10.1557/s43577-022-00325-2
复制
发表时间：
2022-08
期刊：
影响因子：
5
通讯作者：
Abigail L. Eaton;Marco Fielder;A. Nair
中科院分区：
文献类型：
--
作者：
Abigail L. Eaton;Marco Fielder;A. Nair
摘要碳基低维材料具有许多特性，使其在纳米器件中的实现成为人们极大兴趣的主题。由于这些令人印象深刻的传输和机械性能，一种这样的用途包括其作为Cu基电极的组分的用途。为了研究碳链（碳炔）与其他碳同素异形体的适用性，包括环[18]碳-碳炔杂化物和纳米管内部的封装，我们使用多尺度计算方法来确定每个结构的机械和热性能。在隔离下，碳炔需要最大的断裂力并呈现最高的热导率，而混合结构具有较低的热导率，并在与碳炔相同的应变下在较低的张力下断裂，其中解开机制取决于所包括的环[18]碳的数量。对于在Cu电极中的使用，我们发现碳炔与其他结构相比也具有更高的热导率。碳基低维材料在纳米尺度下以链和环的形式存在，在纳米器件中具有巨大的应用潜力。然而，这些纳米级结构中的一些在衬底上是反应性的并且失去它们的特性。我们研究了碳原子链的低维结构的机械和热性能，称为碳炔，碳炔和环[18]碳混合物，以及将这些封装在碳纳米管中以测试其在Cu（111）衬底上作为电极的稳定性。碳炔和环[18]碳混合物被发现在拉伸研究期间显示出高的机械性能，并且环[18]碳被确定为能够承受更高的应变。揭示了环[18]碳杂化材料在不同应变下的变形机制。一个孤立的碳炔链被发现具有最高的热性能和机械性能的结构研究，这是进一步建立在Cu基板相比，其他低维结构研究在这里。图形摘要
Abstract Carbon-based low-dimensional materials possess many properties that make their implementation in nanodevices a subject of great interest. With these impressive transport and mechanical properties, one such use includes its use as a component of a Cu-based electrode. To investigate the applicability of a carbon chain (carbyne) in comparison to other carbon allotropes, including cyclo[18]carbon-carbyne hybrids and encapsulation inside a nanotube, we use multiscale computational methods to determine the mechanical and thermal properties of each structure. Under isolation carbyne requires the largest force to fracture and presents the highest thermal conductivity, whereas the hybrid structures have a lower thermal conductivity and break under a lower tensile force at the same strain as carbyne with unraveling mechanisms dependent on the number of cyclo[18]carbon included. For use in Cu electrodes, we find that carbyne also gives higher thermal conductivity when compared to other structures. Impact statement Carbon-based low-dimensional materials exist as chains and rings at the nanoscale that have great potential for application in nanodevices. However, some of these nanoscale structures are reactive on substrates and lose their properties. We investigate the mechanical and thermal properties of the low-dimensional structures of a chain of carbon atoms known as carbyne, carbyne and cyclo[18]carbon hybrids, and encapsulation of these inside carbon nanotubes to test their stability on Cu(111) substrate acting as an electrode. The carbyne and cyclo[18]carbon hybrids are found to display high mechanical properties during tensile studies, and cyclo[18]carbon is determined to be able to withstand higher strains. The deformation mechanisms of cyclo[18]carbon hybrids at different strains are also uncovered. An isolated carbyne chain was found to have the highest thermal and mechanical properties of the structures investigated, which is further established on a Cu substrate compared to other low-dimensional structures studied here. Graphical abstract