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A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones

机译：碳纳米锥成核，热稳定性和纳米力学的分子动力学研究

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摘要

In this study, the nucleation mechanism of carbon nanocones is investigated using molecular dynamics (MD) simulations and structural analyses and is compared with that of carbon nanotubes. It is shown that the structural stability of carbon nanocones is sensitive to the cone apex angle. Specifically, an increase in the conical angle results in a moderate improvement in the structural stability of the nanocone as a result of a lower strain energy in the capped mantle. The simulation results also show that the melting temperature of the nanocone increases with increasing conical angle. Furthermore, it is observed that a metastable tube-like structure is formed in carbon nanocones with a lower conical angle at temperatures ranging from 2400 to 3600 K. Finally, the numerical simulations reveal that the mechanical properties of carbon nanocones under nanoindentation are strongly dependent on the conical angle. For carbon nanocones with a large conical angle, the high deformation-promoted reactivity and reversible mechanical response have been performed due to highly symmetrical networks.
机译：在这项研究中，使用分子动力学（MD）模拟和结构分析研究了碳纳米锥的成核机理，并与碳纳米管进行了比较。结果表明，碳纳米锥的结构稳定性对锥顶角敏感。具体地，由于封盖的罩中较低的应变能，圆锥角的增加导致纳米锥的结构稳定性的适度改善。仿真结果还表明，纳米锥的熔化温度随着锥角的增加而增加。此外，观察到在2400至3600 K的温度范围内，具有较低圆锥角的碳纳米锥中形成了亚稳态的管状结构。圆锥角。对于具有大圆锥角的碳纳米锥，由于高度对称的网络，已执行了高变形促进的反应性和可逆的机械响应。

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