Quasi-1D physics in metal-organic frameworks: MIL-47(V) from first principles

• Danny E. P. Vanpoucke,
• Jan W. Jaeken,
• Stijn De Baerdemacker,
• Kurt Lejaeghere and
• Veronique Van Speybroeck

Beilstein J. Nanotechnol. 2014, 5, 1738–1748, doi:10.3762/bjnano.5.184

• Danny E. P. Vanpoucke Jan W. Jaeken Stijn De Baerdemacker Kurt Lejaeghere Veronique Van Speybroeck Center for Molecular Modeling, Ghent University, Technologiepark 903, Zwijnaarde 9052, Belgium 10.3762/bjnano.5.184 Abstract The geometric and electronic structure of the MIL-47(V) metal-organic

• antiferromagnetic transition pressures. Mapping DFT energies onto a simple-spin Hamiltonian shows both the intra- and inter-chain coupling to be antiferromagnetic, with the latter coupling constant being two orders of magnitude smaller than the former, suggesting the MIL-47(V) to present quasi-1D behavior. The

• dispersion along the the direction of the VO6 chains, similar as for other quasi-1D materials. Keywords: band structure; density functional theory (DFT); low-dimensional electronics; metal-organic frameworks (MOFs); MIL-47; Introduction Metal-organic frameworks (MOFs) present a class of materials located