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

详细信息    查看全文

• 作者：Tokutaro Komatsu ; Jared M. Taylor ; Hiroshi Kitagawa
• 刊名：Inorganic Chemistry
• 出版年：2016
• 出版时间：January 19, 2016
• 年：2016
• 卷：55
• 期：2
• 页码：546-548
• 全文大小：235K
• ISSN：1520-510X

文摘

On the basis of the results of first-principles band calculations, we report a strategy for the development of a conducting metal–organic 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’ π* and Zr 4d orbitals. On the basis of the findings, we propose a candidate structure for a conducting MOF.