All calculations in this study were conducted using density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP). The ferrocene (Fc)-surface complexes were modelled using the projector augmented wave (PAW) method. The Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) was applied as the exchangecorrelation functional. Dispersion correction (DFT-D3) was included for all Fc calculations, given that previous studies indicated the necessity of dispersion for accurately capturing adsorption energies, particularly in metallocenes. Recent investigations have demonstrated that PBE is among the most reliable functionals for assessing the electronic properties of bulk systems, particularly for gold and transition metals.