title: Design of a Conducting Metal-Organic Framework: Orbital-Level Matching in MIL-140A Derivatives.
abstract: 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.
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa-Oiwakecho, Sakyo-ku, Kyoto 606-8502, Japan.
authors.forename: Tokutaro
authors.initials: T
authors.lastname: Komatsu
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa-Oiwakecho, Sakyo-ku, Kyoto 606-8502, Japan.|CREST, Japan Science and Technology Agency , 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076, Japan.
authors.forename: Jared M
authors.initials: JM
authors.lastname: Taylor
authors.affiliation: Division of Chemistry, Graduate School of Science, Kyoto University , Kitashirakawa-Oiwakecho, Sakyo-ku, Kyoto 606-8502, Japan.|CREST, Japan Science and Technology Agency , 7 Goban-cho, Chiyoda-ku, Tokyo 102-0076, Japan.|Institute for Integrated Cell-Material Sciences, Kyoto University , Yoshida, Sakyo-ku, Kyoto 606-8501, Japan.|INAMORI Frontier Research Center, Kyushu University , Motooka 744, Nishi-ku, Fukuoka 819-0395, Japan.
authors.forename: Hiroshi
authors.initials: H
authors.lastname: Kitagawa