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Schematic illustration of the two-probe model:
(a) The ground-state structures of . The blue number represents the local moment on Fe atom and the unit is . (b) The magnetic moment of (TM = Sc-Ni) at PBE/DNP level. (c) The molecular orbitals of . The ( ) indicates the orbital is occupied by a spin-up (-down) electron.
(a) The I- and (b) curves of Au- -Au systems.
(a) The transmission spectra of at various . The Fermi level is shifted to zero; the dashed lines denote bias windows. (b)The transmission eigenstates of and peaks at or 0.7 V.
The point group PG, binding energy (eV), magnetic moment M ( ), magnetic order, and the lowest vibrational frequency ) of .
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