Su Nuoyu, Zhang Tingfeng, Zhong Weiliang, Miao Guangyao, Guo Jiandong, Wang Zhengfei, Wang Weihua
Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China.
Chem Commun (Camb). 2024 Oct 22;60(85):12373-12376. doi: 10.1039/d4cc03758h.
Enhanced electronic coupling gives rise to many intriguing properties in π-d conjugated metal-organic frameworks (CMOFs). By low-temperature scanning tunneling microscopy and density functional theory calculation, we investigate the electronic coupling in one-dimensional (1D) π-d conjugated FeQDI polymers. Our experiments have resolved the bulk and end states stemming from Fe atoms in different coordination environments and their spatial extension due to π-d conjugation. By fitting the band structure by Wannier functions in an energy range of -0.5 eV to 0 eV, the Fe-Fe, QDI-QDI and Fe-QDI hopping integrals are determined to be 15 meV, 121 meV and 24 meV, respectively. Our work provides experimental and theoretical insights into the electronic coupling in 1D CMOFs.
增强的电子耦合在π-d共轭金属有机框架（CMOFs）中产生了许多有趣的性质。通过低温扫描隧道显微镜和密度泛函理论计算，我们研究了一维（1D）π-d共轭FeQDI聚合物中的电子耦合。我们的实验解析了不同配位环境下Fe原子产生的体态和端态以及由于π-d共轭导致的它们的空间扩展。通过在-0.5 eV至0 eV能量范围内用Wannier函数拟合能带结构，确定Fe-Fe、QDI-QDI和Fe-QDI的跳跃积分分别为15 meV、121 meV和24 meV。我们的工作为一维CMOFs中的电子耦合提供了实验和理论见解。
