Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): a first principles approach.

ABSTRACT: The structural, electronic and magnetic properties of the MIL-47(Mn) metal-organic framework are investigated using first principles calculations. We find that the large-pore structure is the ground state of this material. We show that upon transition from the large-pore to the narrow-pore structure, the magnetic ground-state configuration changes from antiferromagnetic to ferromagnetic, consistent with the computed values of the intra-chain coupling constant. Furthermore, the antiferromagnetic and ferromagnetic configuration phases have intrinsically different electronic behavior: the former is semiconducting, the latter is a metal or half-metal. The change of electronic properties during breathing posits MIL-47(Mn) as a good candidate for sensing and other applications. Our calculated el

SUBMITTER: Hosseini M 

PROVIDER: S-EPMC9049066 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature