A research team from the Tokyo Institute of Science has published their latest findings in the journal Nanoscale, proposing a hybrid method that combines molecular dynamics simulations with the Helfrich membrane bending theory to effectively evaluate the mechanical properties of graphene nanosheets. This method allows precise calculation of the bending rigidity of graphene containing lattice defects without experimental testing, providing theoretical support for the design of novel two-dimensional materials.

Graphene nanosheets have attracted attention due to their unique mechanical properties, while lattice defects (such as pentagonal or heptagonal rings) significantly alter their mechanical characteristics. Associate Professor Xiao-Wen Lei, the team leader, stated: "Our hybrid method can directly evaluate the bending rigidity of defective graphene from its atomic structure." The method analyzed four typical defect structures, including monopole and dipole configurations, with calculation results aligning well with existing research data.

The study revealed for the first time the differential impact of different defect structures on bending rigidity. In dipole structures, the combination of conical and saddle-shaped surfaces leads to local rigidity variations, while rigidity approaches a stable value as defect spacing increases. Associate Professor Takashi Uneyama from Nagoya University, who participated in the research, noted that this method provides a new perspective for understanding the mechanical behavior of defective graphene.

These achievements will promote the development of novel materials such as impact-resistant graphene and nanosprings. Associate Professor Lei pointed out: "This research not only deepens the understanding of the mechanical properties of defective graphene but also offers new ideas for designing two-dimensional materials with specific properties."