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Dependence of adsorption properties on surface structure for body-centered-cubic substrates

1967; Elsevier BV; Volume: 6; Issue: 2 Linguagem: Inglês

10.1016/0039-6028(67)90007-6

1879-2758

H. E. Neustadter, R. J. Bacigalupi,

Chemical and Physical Properties of Materials

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 surface area for each of the eight highest surface density planes of a body-centered-cubic substrate. From the calculations, a normalized adsorption energy is plotted as a function of position on a unit cell area of each plane for various adsorbate-adsorbent combinations. Normalized values of maximum adsorption energies and minimum surface diffusion activation energies for all cases are obtained. The results are compared with available experimental data concerning adsorption of alkali metals, alkaline earth metals and inert gases on transition metal substrates and are found in good agreement. Application of the results to the transition metal-transition metal combination predicts that the 110 surface is the lowest energy configuration for a body-centered-cubic crystal.