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Optimized geometries of the three theoretical models Fe(dpm)3@Au(111) (a), FeOH(dpm)2@Au(111) (b), and Fe(dpm)2@Au(111) (c) presented as side (left column) and top views (middle column). Simulated STM images at experimental bias are also reported in the right column. (a) Bias = −1.5 eV (filled states); size = 17.31 × 14.99 Å2. (b), (c) Bias = 2 eV (empty states); size = 14.44 × 14.99 Å2.
