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
Physical Review Letters
Paper
Hydrogen on Pd(111): Self-consistent electronic structure, chemical bonding, and photoemission spectra
Abstract
The electronic properties of H chemisorbed on the Pd(111) surface are studied using a self-consistent pseudopotential mixed-basis method. The H atoms are predicted to prefer a threefold hollow over the top site. Strong bonding between hydrogen and the substrate results in (a) dramatic changes in the surface electronic structure and (b) the formation of bonding and antibonding adsorbate states. The combined effects of both accurately reproduce and explain the salient features of recent photoemission measurements. © 1979 The American Physical Society.