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.
Paper
Origin of lone pair binding energy shifts in photoemission from adsorbed molecules: CSOV analysis for the Cu5CO cluster
Abstract
The chemisorptive interaction of the CO/Cu(100) system is studied with a Cu5(1,4)CO cluster model using the constrained space orbital variation (CSOV) analysis. This analysis has been used previously to examine the origin of the CO-metal bond and to show that the energetic importance of the metal to CO π donation is larger than that of the CO to metal σ donation. In the present work, we use it to determine the origin of the differential CO 5σ ionization potential shift observed in the photoemission spectra of CO/Cu(100). This shift is shown to be largely due to electrostatic, environmental potential effects. It does not indicate the nature of the CO-metal bond but does indicate the CO adsorption geometry. © 1985.