A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones
A molecular dynamics study of the nucleation, thermal stability and nanomechanics of carbon nanocones
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DOI：
10.1088/0957-4484/18/10/105702
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发表时间：
2007-03-14
期刊：
影响因子：
3.5
通讯作者：
Fang, Te-Hua
中科院分区：
文献类型：
--
作者：
Tsai, Ping-Chi;Fang, Te-Hua
在这项研究中，碳纳米锥的成核机制进行了研究，使用分子动力学（MD）模拟和结构分析，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。具体而言，锥角的增加导致纳米锥的结构稳定性的适度改善，这是由于加帽地幔中的应变能较低。模拟结果还表明，随着锥角的增大，纳米锥的熔化温度也随之升高。此外，还观察到在2400 ~ 3600 K温度范围内，锥角较小的碳纳米锥中形成了亚稳态管状结构。最后，数值模拟表明，在纳米压痕下的碳纳米锥的力学性能强烈依赖于锥角。对于具有大锥角的碳纳米锥，由于高度对称的网络，已经执行了高的变形促进的反应性和可逆的机械响应。
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.