Prediction of an Al4C4 superatom organic framework (SOF) material based on the superatom network model
Prediction of an Al4C4 superatom organic framework (SOF) material based on the superatom network model
复制标题
基于超原子网络模型的Al4C4超原子有机骨架（SOF）材料预测
DOI：
10.1039/d1cp02798k
复制
发表时间：
2021
影响因子：
3.3
通讯作者：
Cheng Longjiu
中科院分区：
文献类型：
--
作者：
Yi Jiuqi;Gong Bingbing;Xu Chang;Zhang Wenhua;Cheng Longjiu
金属有机骨架（MOF）材料因其广泛的应用前景而备受关注，但通过探索新的金属节点来设计具有先进性能的MOF仍然是一个挑战。本研究基于超原子网络（SAN）模型，提出了一种超原子有机骨架（SOF）材料。以四面体Al_4超原子单元为节点，线型-CC-配体为连接基。局域化学键分析和核独立化学位移（NICS）扫描证实，铝4核心保持超原子电子壳层的SOF结构。进一步的计算表明，该Al 4C 4晶体具有高的动态和热稳定性，具有2.57 eV的间接半导体带隙。通过对其光学性质的分析，指出了其作为光电器件的潜在应用。这种新型的SOF材料既具有传统MOFs的多孔结构，又具有超原子结构，显示了其独特的潜在性能。本工作为功能性MOF材料的设计提供了新的思路。
Metal organic framework (MOF) materials have attracted significant attention due to their wide potential applications, but it is still a challenge to design MOFs with advanced properties by exploring novel metal nodes. In this study, a kind of superatom organic framework (SOF) material is proposed based on the superatom network (SAN) model. Tetrahedron Al4 superatom unit is used as nodes in the MOF structure, and linear –CC– ligands are chosen as linkers. Localized chemical bonding analysis and nucleus-independent chemical shift (NICS) scan confirm that the Al4 core keeps the superatom electronic shell in the SOF structure. Further calculations demonstrate that this Al4C4 crystal has high dynamic and thermal stabilities, with an indirect semiconductor band gap of 2.57 eV. Analysis of its optical properties indicates its potential applications as an optoelectronic device. This novel kind of SOF material has both porous framework as traditional MOFs and superatomic character in its nodes, indicating its unique potential properties. Our work would provide a new way for designing functional MOF materials.