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Published February 1, 2022 | Accepted Version + Supplemental Material
Journal Article Open

Unraveling the Electrical and Magnetic Properties of Layered Conductive Metal-Organic Framework With Atomic Precision


This paper describes structural elucidation of a layered conductive metal-organic framework (MOF) material Cu₃(C₆O₆)₂ by microcrystal electron diffraction with sub-angstrom precision. This insight enables the first identification of an unusual π-stacking interaction in a layered MOF material characterized by an extremely short (2.73 Å) close packing of the ligand arising from pancake bonding and ordered water clusters within pores. Band structure analysis suggests semiconductive properties of the MOF, which are likely related to the localized nature of pancake bonds and the formation of a singlet dimer of the ligand. The spin of Cu^(II) within the Kagomé arrangement dominates the paramagnetism of the MOF, leading to strong geometrical magnetic frustration.

Additional Information

© 2021 John Wiley & Sons. Issue Online: 25 January 2022; Version of Record online: 17 December 2021; Accepted manuscript online: 16 November 2021; Manuscript received: 06 October 2021. K.A.M. acknowledges support from startup funds provided by Dartmouth College, Army Research Office Young Investigator Program Grant No. W911NF-17-1-0398, and Camille Dreyfus Teacher-Scholar Award. K.A.M. and Z.M. also thank the National Science Foundation EPSCoR award (#1757371), US Army Cold Regions Research and Engineering Lab (Award No. W913E519C0008), and Arthur L. Irving Institute for Energy and Society at Dartmouth. H.M.N. would like to acknowledge the Packard Foundation for generous support. C.G.J. would like to acknowledge the National Science Foundation Graduate Research Fellowship Program (DGE-1650604) for funding. S.F. thanks the International Research Support Initiative Program, Higher Education Commission Pakistan. The authors acknowledge beamline 11-BM of the Advanced Photon Source for the synchrotron pXRD measurement. This work made use of the Cornell Center for Materials Research Facilities supported by the National Science Foundation under Award Number DMR-1719875. The authors declare no conflict of interest.

Attached Files

Accepted Version - anie.202113569.pdf

Supplemental Material - anie202113569-sup-0001-misc_information.pdf

Supplemental Material - anie202113569-sup-0001-si.cif


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August 22, 2023
October 23, 2023