Origin of long-range ferromagnetic ordering in metal-organic frameworks with antiferromagnetic dimeric-Cu(II) building units

J Am Chem Soc. 2012 Oct 17;134(41):17286-90. doi: 10.1021/ja3077654. Epub 2012 Oct 5.

Abstract

Even though metal-organic frameworks (MOFs) derived from antiferromagnetic dimeric-Cu(II) building units and nonmagnetic molecular linkers are known to exhibit unexpected ferromagnetic behavior, a comprehensive understanding of the underlying mechanism remains elusive. Using a combined theoretical and experimental approach, here we reveal the origin of the long-range ferromagnetic coupling in a series of MOFs, constructed from antiferromagnetic dimeric-Cu(II) building blocks. Our studies show that the strong localization of copper vacancy states favors spontaneous spin polarization and formation of local moment. These copper vacancy-induced moments are coupled via the itinerant electrons in the conjugated aromatic linkers to establish a long-range ferromagnetic ordering. The proposed mechanism is supported by direct experimental evidence of copper vacancies and the magnetic hysteresis (M-H) loops.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Copper / chemistry*
  • Dimerization
  • Models, Molecular
  • Organometallic Compounds / chemistry*
  • Quantum Theory

Substances

  • Organometallic Compounds
  • Copper