Dependence of Adsorption Properties on Surface Structure for Body-Centered-Cubic Substrates
NATIONAL AERONAUTICS AND SPACE ADMINISTRATION CLEVELAND OH LEWIS RESEARCH CENTER
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The Lennard-Jones 6-12 atom interaction potential is applied to the calculation of adsorption energy of an atom onto as many as 132 sites on a unit cell area of each of the eight highest surface density planes of a body-centered-cubic substrate. From the calculations, topographical maps of adsorption energy on a unit cell area of each plane for various adsorbate-adsorbent combinations are plotted. Normalized values of maximum adsorption energies and minimum surface diffusion activation energies for all cases are tabulated. The results are compared with available experimental data concerning adsorption of alkali metals, alkali earth metals, and inert gases on transition metal substrates and are in good agreement. Application of the results to transition-metal - transition-metal combination predicts that the 110 surface is the lowest energy configuration for a body-centered-cubic crystal.
- Physical Chemistry
- Atomic and Molecular Physics and Spectroscopy