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Abstract

Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C_3v symmetry: Er[N(SiMe₃⁠)₂⁠]₃⁠ (1), Er(btmsm)₃⁠ (2) and Er(dbpc)₃⁠ (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectroscopic data, confirms a ground state mainly characterized by M_J =±15/2 in all three of them. The relaxation of their molecular structures when placed between two Au (111) electrodes leads to an even more symmetric ∼D⁠_3h environment, which ensures that these molecules would retain their single-molecule magnet behavior in the device setup. Hence, we simulate spin dependent transport using the DFT optimized structures on the basis of the non-equilibrium Green’s function formalism, which, in 1 and 2, suggests a remarkable molecular spin filtering under the effect of an external magnetic field.