High-spin multiplicities in ferromagnetic ground states of supramolecular halide complexes based on the gadolinium chloride

• Supramolecular halide complexes of gadolinium are hyperhalogens.
• Strong magnetic response is predicted for the large sized clusters.
• The anion Gd(GdCl4)4− has VDE=7.70 eV.

Calculations using density functional theory are performed to study supramolecular assemblage of high spin halide complexes based on the gadolinium chloride. With the addition of Cl atoms to both Gd and B in number that exceeds their formal valence by 1 the calculated vertical detachment energy increases to 6.08 and 5.57 eV in GdCl4 and BCl4, respectively, indicating superhalogen behavior. By using BCl4 and GdCl4 clusters as building blocks to decorate the Gd atom the vertical detachment energy increases to 7.12 and 7.70 eV in the anionic clusters Gd(BCl4)4− and Gd(GdCl4)4−, respectively, which is indicative of hyperhalogen behavior. High spin multiplicities in the ferromagnetic state are observed for these clusters indicating therein outstanding paramagnetic response.

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