About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
Surface Science
Paper
Predicting STM images of molecular adsorbates
Abstract
Extended Hückel theory forms the basis of a simple computational method for predicting scanning tunneling microscopy images for molecules adsorbed onto metal surfaces. Development of the technique is described, including adsorbate geometry selection, calculation of electronic structure images, and comparison of the modeled images with both experiment and isolated molecule calculations. This technique is shown to reproduce 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), benzene and CO on Rh(111), graphite, and fluorobenzene on Pt(111). © 1995.