Conductor-model-based method for examination of molecules or molecular aggregates adsorbed onto metal surfaces

The method described here uses a conductor model to calculate characteristics (including energies and stable structures) for molecules or molecular aggregates adsorbed onto metal surfaces. The inductive interaction between the adsorbate and the metal is included in the calculations by carrying out quantum chemical calculations for the adsorbate with image charges, which appear in tesserae on the metal surface because of the electrostatic induction caused by the adsorbate's electric field. The repulsive and dispersive interactions are also estimated by using analytical atom–atom potential functions. We used this method to analyze the adsorption of cyanopyridine onto the Au(111) surface.