Design of a Conducting Metal-Organic Framework: Orbital-Level Matching in MIL-140A Derivatives

作者：Komatsu Tokutaro^*; Taylor Jared M; Kitagawa Hiroshi

来源：Inorganic Chemistry, 2016, 55(2): 546-548.

DOI：10.1021/acs.inorgchem.5b02265

On the basis of the results of first-principles band calculations, we report a strategy for the development of a conducting metalorganic framework (MOF). The charge carrier in a zirconium-based MOF, MIL-140A, is expected to be localized because of a mismatch of the energy levels of bridging ligands pi* and Zr 4d orbitals. On the basis of the findings, we propose a candidate structure for a conducting MOF.

• 出版日期2016-1-18