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Low energy ion recoil spectroscopy is a powerful technique for the determination of adsorbate position on metal surfaces. In this study, this technique is employed to compare the adsorption sites of hydrogen and deuterium on Pd(100) by detection of either H or D recoil ions produced by Ne(+) bombardment. Comparisons of experimental and Kalypso simulated azimuthal yield distributions show that, at room temperature, both hydrogen isotopes are adsorbed in the fourfold hollow site of Pd(100), however, at different heights above the surface (H-0.20 A and D-0.25 A). The adsorbates remain in the hollow site at all temperatures up to 383 K even though they move up to 0.40-0.45 A above the surface. Density functional theory calculations show a similar coverage dependent adsorption height for both H and D and confirm a real difference between the H and D adsorption heights based on zero point energies.

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A public‐domain package of programs for the personal computer, the Simulation Kit (SK), has been developed for the simulation and visualization of collisions of low‐energy (<10 keV) atomic projectiles with solid target lattices. Possible applications of the SK include the simulation of ion scattering spectra, sputtering coefficients, reflection coefficients and projectile ranges. The simulation model used by the SK is based on classical dynamics, and uses a composite screened‐Coulomb/Morse pair potential to model interactions between particles in the target. The simulation model also incorporates inelastic scattering effects based on the Lindhard–Schiøtt–Scharff, Oen–Robinson and Shapiro–Tombrello models, respectively. The physical basis of the simulation model is described, and examples are provided of applications in ion beam analysis (ion scattering spectrometry, sputter yields). Copyright © 1998 John Wiley & Sons, Ltd.

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