In the adsorption configuration, an isolated Fc molecule was placed in the vacuum layer above a silver or gold slab, as illustrated in Figure . The (111) surfaces for face-centred cubic (FCC) structures such as Au and Ag exhibit three distinct adsorption sites: the top site, bridge site, and hollow site (Figure ). Meanwhile, the potential orientations for Fc interaction include a flat configuration (||), where the molecular axis of Fc is parallel to the metal surface, and a vertical configuration (⏊), where the molecular axis of Fc is perpendicular to the metal surface (see Figure ). These orientations are depicted in Figure for both the eclipsed (E-Fc) and staggered (S-Fc) conformations (see Figure and). All calculations of free and adsorbed configurations are performed with a k-point mesh of 12×12×1 which gives a relative convergence of ~1-2 meV for the surfaces.