ANALYSIS OF ADSORPTION SITES OF BENZENE MOLECULES ON THE PD(110) SURFACE THROUGH CALCULATIONS OF STM IMAGES

Use of scanning tunneling microscopy (STM) to determine the adsorption sites of molecules on a metallic surface with accuracy has become a p owerful technique. As an example, we demonstrate, using elastic scatte ring quantum chemistry calculations, that STM images of benzene molecu les adsorbed on a palladium-(110) surface exhibit strong internal stru ctures. We demonstrate that each possible high-symmetry adsorption sit e as well as the molecular orientation with respect to the surface pla ne can be resolved using STM imaging.