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When an electron or a hole is added into an orbital of an adsorbed moleculethe substrate electrons will rearrange in order to screen the added charge.This results in a reduction of the electron addition/removal energies ascompared to the free molecule case. In this work we use a simple model toillustrate the universal trends of this renormalization mechanism as a functionof the microscopic key parameters. Insight of both fundamental and practicalimportance is obtained by comparing GW quasiparticle energies with Hartree-Fockand Kohn-Sham calculations. We identify two different polarization mechanisms:(i) polarization of the metal (image charge formation) and (ii) polarization ofthe molecule via charge transfer across the interface. The importance of (i)and (ii) is found to increase with the metal density of states at the Fermilevel and metal-molecule coupling strength, respectively.

Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes