PREDICTING STM IMAGES OF MOLECULAR ADSORBATES

Extended Huckel theory forms the basis of a simple computational metho d for predicting scanning tunneling microscopy images for molecules ad sorbed onto metal surfaces. Development of the technique is described, including adsorbate geometry selection, calculation of electronic str ucture images, and comparison of the modeled images with both experime nt and isolated molecule calculations. This technique is shown to repr oduce such experimentally observed image features as detailed internal structure and resolution and bias effects. Systems considered include naphthalene, azulene, and a range of methylazulenes on Pt(111), benze ne and CO on Rh(111), graphite, and fluorobenzene on Pt(111).