超原子有机框架材料理论设计及性质调控研究

超原子团簇由于其独特的电子结构和丰富的理化性质而受到了广泛的关注，基于超原子单元进行材料组装，可以获得具有潜在应用价值的组装材料。然而，团聚现象是团簇组装面临的问题之一，且组装后的结构基元往往难以保持超原子的电子壳层。本项目提出了一种超原子组装材料设计的新思路，以超原子作为金属有机框架（MOF）的节点，以有机配体作为连接体，基于超原子网络（SAN）电子结构模型，设计超原子有机框架（SOF）材料，并采用第一性原理计算方法研究其稳定性规律及组装机制。基于SAN模型，SOF的节点能够保持超原子的电子壳层，且被配体连接和固定。以此为基础，本项目将进一步探讨超原子电子结构与SOF材料的性质关联及调控机理，进而对其光吸收性质和旋轨耦合效应进行调控，探索SOF在光催化、拓扑材料等领域的应用前景。

Superatom clusters attracted much interest due to their unique electronic characters and rich chemical and physical properties. Superatom-assembled materials with potential applications could be obtained by assembling superatom units. However, aggregation is still one of the problems in cluster-assembled materials, and their basic units can hardly keep the superatomic electronic shells. A novel kind of superatom-assembled material is proposed in this project. Superatoms are used as nodes in metal-organic frameworks (MOFs) to build the structures of superatom-organic frameworks (SOFs) via superatom network (SAN) model, and the mechanisms of their stability and assembly are further explored using first principle calculations. On the basis of SAN model, these nodes can keep superatomic electronic shells, which are linked and fixed by ligands. The relations between superatomic electronic shells and properties of SOFs and their regulation mechanisms will be further discussed in this project, in order to regulate their photo absorption and spin-orbital coupling effects, and explore their potential applications in photocatalysis and topological materials.