Toward hidden materials with directional bonds

作者：Xu, Shao-Gang; Li, Xiao-Tian; Chen, Zhong-Jia; He, Chang-Chun; He, Chao; Yang, Xiao-Bao; Xu, Hu^*

来源：Physical Review Materials, 2023, 7(8): 084202.

DOI：10.1103/PhysRevMaterials.7.084202

• CARBON
• BOROPHENE

In solid-state physics and materials science, comprehending the configuration space and structure-property relationships of covalent bond systems remains a fundamental challenge due to the high flexibility of local bonding characteristics. To systematically investigate the configuration space of materials featuring directional covalent bonds, we introduce an enumerated growth orientation method. This strategy extends beyond the nucleation process of isolated systems, as it can also be employed to identify hidden polymorphic materials with interesting properties. By applying this approach, we have uncovered a variety of polymorphic graphyne structures possessing desirable properties. Furthermore, our strategy can generate remarkable topological patterns that serve as fundamental components for covalent organic framework design. In summary, our approach offers a promising platform for materials design, which could catalyze the development of functional materials based on covalent bonds.

• 单位
  中国科学院