Ho Viet Hung, Ho Duc Tam, Shin Won Ho, Kim Sung Youb
Department of Mechanical Engineering, Ulsan National Institute of Science and Technology, Ulsan 44919, South Korea.
Department of Mechanical and Construction Engineering, Northumbria University, Newcastle upon Tyne NE1 8ST, UK.
Phys Chem Chem Phys. 2023 Feb 8;25(6):4528-4541. doi: 10.1039/d2cp03275a.
Using molecular statics simulations, we specifically focus on investigating the negative Poisson's ratio of the monolayer, few-layer, van der Waals, and ribbon penta-graphene. As a result, we provide evidence to show that the Poisson's ratio is the combination of bond stretching and angle rotating mechanism. The auxeticity of monolayer penta-graphene is due to the dominance of bond stretching. However, the significant effect of the angle rotating mechanism causes the enhancement of the in-plane Poisson's ratio of few-layer penta-graphene. Furthermore, the elongation of interlayer bonds results in a negative out-of-plane Poisson's ratio in few-layer penta-graphene. The strong dependence of Poisson's ratio on stacking configuration and number of layers was found. We also show that the van der Waals interaction slightly enhances the auxeticity of heterostructure penta-graphene. Finally, we discuss the significant effects of warped edges on the auxeticity of penta-graphene ribbons.
通过分子静力学模拟，我们特别专注于研究单层、少层、范德华和带状五边形石墨烯的负泊松比。结果，我们提供证据表明泊松比是键拉伸和角度旋转机制的组合。单层五边形石墨烯的负泊松比归因于键拉伸的主导作用。然而，角度旋转机制的显著影响导致少层五边形石墨烯面内泊松比的增强。此外，层间键的伸长导致少层五边形石墨烯面外泊松比为负。发现泊松比对堆叠构型和层数有很强的依赖性。我们还表明，范德华相互作用略微增强了异质结构五边形石墨烯的负泊松比。最后，我们讨论了翘曲边缘对五边形石墨烯带负泊松比的显著影响。
