Yu Taotao, Li Jianyu, Han Mingjun, Zhang Yinghe, Li Haipeng, Peng Qing, Tang Ho-Kin
School of Science, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China.
Shenzhen Key Laboratory of Advanced Functional Carbon Materials Research and Comprehensive Application, Harbin Institute of Technology (Shenzhen), Shenzhen 518055, China.
Nanomaterials (Basel). 2023 Jun 25;13(13):1936. doi: 10.3390/nano13131936.
Recent advancements have led to the synthesis of novel monolayer 2D carbon structures, namely quasi-hexagonal-phase fullerene (qHPC) and quasi-tetragonal-phase fullerene (qTPC). Particularly, qHPC exhibits a promising medium band gap of approximately 1.6 eV, making it an attractive candidate for semiconductor devices. In this study, we conducted comprehensive molecular dynamics simulations to investigate the mechanical stability of 2D fullerene when placed on a graphene substrate and encapsulated within it. Graphene, renowned for its exceptional tensile strength, was chosen as the substrate and encapsulation material. We compared the mechanical behaviors of qHPC and qTPC, examined the influence of cracks on their mechanical properties, and analyzed the internal stress experienced during and after fracture. Our findings reveal that the mechanical reliability of 2D fullerene can be significantly improved by encapsulating it with graphene, particularly strengthening the cracked regions. The estimated elastic modulus increased from 191.6 (qHPC) and 134.7 GPa (qTPC) to 531.4 and 504.1 GPa, respectively. Moreover, we observed that defects on the C60 layer had a negligible impact on the deterioration of the mechanical properties. This research provides valuable insights into enhancing the mechanical properties of 2D fullerene through graphene substrates or encapsulation, thereby holding promising implications for future applications.
最近的进展已促成了新型单层二维碳结构的合成，即准六边形相富勒烯（qHPC）和准四方相富勒烯（qTPC）。特别地，qHPC展现出约1.6电子伏特的有前景的中带隙，使其成为半导体器件的有吸引力的候选材料。在本研究中，我们进行了全面的分子动力学模拟，以研究二维富勒烯置于石墨烯基底上并被其包裹时的机械稳定性。石墨烯以其卓越的拉伸强度而闻名，被选作基底和包裹材料。我们比较了qHPC和qTPC的力学行为，研究了裂纹对其力学性能的影响，并分析了断裂过程中和断裂后所经历的内应力。我们的研究结果表明，用石墨烯包裹二维富勒烯可显著提高其机械可靠性，尤其是增强裂纹区域。估计的弹性模量分别从191.6（qHPC）和134.7吉帕（qTPC）增加到531.4和504.1吉帕。此外，我们观察到C60层上的缺陷对力学性能的恶化影响可忽略不计。这项研究为通过石墨烯基底或包裹来增强二维富勒烯的力学性能提供了有价值的见解，从而对未来应用具有广阔的前景。
