Substituted fullerenes as a promising capping ligand towards stabilization of exohedral Dy(iii) based single-ion magnets: a theoretical study

Abstract

Using state-of-the-art computational methods, we have thoroughly investigated the coordination ability of substituted fullerene {C55X5}− (X = CCH3/B/N) towards stabilizing novel Dy(iii) exohedral complexes showcasing giant barrier height >2200 K.