In this study, the tensile properties and fracture analysis of functionalized carbon nanotubes (CNTs) with carbene are investigated employing the molecular dynamics simulations. Tensile parameters, i.e., Young’s modulus, ultimate stress, failure strain, and fracture progress, are determined, and the effects of different attachment types, distribution patterns, the weight percentage of functional groups as well as the presence of defect with various defect weights on the aforementioned values are explored. According to the results, the tensile parameters are highly sensitive to the attachment type of carbene. In general, functionalization reduces the value of tensile parameters, especially when the attachment of carbene to base CNT is perpendicular to the loading direction. Compared to the ultimate stress and the failure strain, Young’s modulus is shown to be less affected by functionalization. It is demonstrated that the presence of defect, regardless of functionalization type and distribution pattern, reduces the tensile parameters. This reduction is more pronounced in the case of ultimate stress. Moreover, it is found that the toughness of CNTs reduces by functionalization and the presence of defects. Finally, it is demonstrated that functionalization with carbene and the presence of defects does not have a noticeable effect on the fracture progress of CNTs.

在这项研究中，利用分子动力学模拟研究了带有卡宾的功能化碳纳米管（CNT）的拉伸性能和断裂分析。确定拉伸参数，即杨氏模量，极限应力，破坏应变和断裂进展，并确定不同附着类型，分布方式，官能团的重量百分比以及存在各种缺陷权重的缺陷的影响。探索上述值。根据结果​​，拉伸参数对卡宾的连接类型高度敏感。通常，官能化会降低拉伸参数的值，尤其是当卡宾与基础CNT的附着垂直于加载方向时。与极限应力和破坏应变相比，显示杨氏模量受功能化的影响较小。结果表明，无论功能化类型和分布方式如何，缺陷的存在都会降低拉伸参数。在极限应力的情况下，这种减少更为明显。此外，发现CNT的韧性由于官能化和缺陷的存在而降低。最后，证明了用卡宾官能化和存在缺陷对CNT的断裂进展没有显着影响。发现碳纳米管的韧性由于官能化和缺陷的存在而降低。最后，证明了用卡宾官能化和存在缺陷对CNT的断裂进展没有显着影响。发现碳纳米管的韧性由于官能化和缺陷的存在而降低。最后，证明了用卡宾官能化和存在缺陷对CNT的断裂进展没有显着影响。