Molecular adsorption to metal particles by applying the image charge method to CO, NH3 and pyridine

Journal article, 1996

The image charge method is generalized to include the interactions of any given multipole expanded charge distribution with an ideally conducting sphere. Multipole expanded molecular charge distributions obtained at the Hartree-Fock level of theory are employed to address the changes in bindings of CO and NH3 with radius of the sphere. Results imply the binding energies of molecules to neutral metal clusters to be significantly smaller than to metal surfaces, and a non-monotonic radius dependency is observed for interactions with charged spheres. Analogies in the bindings of NH3 and pyridine to infinite surfaces are also discussed.