论文标题
最近合成的单层富勒烯网络的热稳定性和断裂模式：反应性分子动力学研究
Thermal Stability and Fracture Patterns of a Recently Synthesized Monolayer Fullerene Network: A Reactive Molecular Dynamics Study
论文作者
论文摘要
最近通过共价键合C60聚合物合成了新的单层2D碳结构，即QHPC60和QTPC60。在这里，我们进行了反应性（RAEXFF）分子动力学模拟，以研究QHPC60和QTPC60的热力学稳定性和断裂模式。我们的结果表明，这些结构具有相似的热稳定性，升华点分别为3898K和3965K。 QHPC60和QTPC60经历了突然的结构过渡，在临界应变阈值后完全破裂。裂纹传播是QHPC60（QTPC60）的线性（非线性）。 QHPC60和QTPC60的估计弹性模量分别为175.9 GPA和100.7 GPA。
New monolayer 2D carbon structures, namely qHPC60 and qTPC60, were recently synthesized by covalently bonding C60 polymers. Here, we carried out Reactive (ReaxFF) molecular dynamics simulations to study the thermodynamic stability and fracture patterns of qHPC60 and qTPC60. Our results showed that these structures present similar thermal stability, with sublimation points of 3898K and 3965K, respectively. qHPC60 and qTPC60 undergo an abrupt structural transition becoming totally fractured after a critical strain threshold. The crack propagation is linear (non-linear) for qHPC60 (qTPC60). The estimated elastic modulus for qHPC60 and qTPC60 are 175.9 GPa and 100.7 GPa, respectively.
