Recently, a new two-dimensional carbon allotrope called Penta-graphene membrane was proposed. The Penta-graphene membrane exhibits mechanical and electronic interesting properties, including typical band gap values of semiconducting materials. Penta-graphene membrane has a Cairo-tiling-like 2D lattice of non coplanar pentagons and its mechanical properties still have not been fully investigated. In this work, we combined reactive molecular dynamics (MD) simulations and density functional theory (DFT) calculations to investigate the mechanical properties and fracture patterns of Penta-graphene membranes under tensile stress. We show that Penta-graphene membranes can hold up to 20% of strain and that fracture occurs only after substantial dynamical bond breaking and the formation of 7, 8 and 11 carbon rings, as well as carbon chains. The stress-strain behavior was observed to follow two regimes, one exhibiting linear elasticity followed by a plastic one, involving carbon atom re-hybridization with the formation of carbon rings and chains.

最近，提出了一种新的二维碳同素异形体，称为五石墨烯膜。五边形石墨烯膜具有机械和电子特性，包括半导体材料的典型带隙值。五烯石墨烯膜具有非共面五边形的开罗瓷砖状二维晶格，其机械性能仍未得到充分研究。在这项工作中，我们结合了反应分子动力学（MD）模拟和密度泛函理论（DFT）计算，以研究五碳石墨烯膜在拉伸应力下的力学性能和断裂模式。我们显示五角石墨烯膜可以容纳高达20％的应变，只有在发生实质性的动态键断裂并形成7、8和11个碳环以及碳链后，才会发生断裂。