5 years ago

Enhanced Cooperativity in Supported Spin-Crossover Metal–Organic Frameworks

Enhanced Cooperativity in Supported Spin-Crossover Metal–Organic Frameworks
Nick Papior, Vincent Robert, Boris Le Guennic, Mikaël Kepenekian, Thomas Groizard
The impact of surface deposition on cooperativity is explored in Au(111)-supported self-assembled metal–organic frameworks (MOFs) based on Fe(II) ions. Using a thermodynamic model, we first demonstrate that dimensionality reduction combined with deposition on a metal surface is likely to deeply enhance the spin-crossover cooperativity, going from γ3D = 16 K for the bulk material to γ2Dsupp = 386 K for its 2D supported derivative. On the basis of density functional theory, we then elucidate the electronic structure of a promising Fe-based MOF. A chemical strategy is proposed to turn a weakly interacting magnetic system into a strongly cooperative spin-crossover monolayer with γMOFAu(111) = 83 K. These results open a promising route to the fabrication of cooperative materials based on SCO Fe(II) platforms.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01248

DOI: 10.1021/acs.jpclett.7b01248

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