Theory of atomic chemisorption on simple metals

We use the atom-jellium model of chemisorption to study the properties of an atom bonded to the surface of a simple metal. Beyond the jellium simulation of the metal substrate and the Kohn-Sham local-density description of exchange and correlation, we make no significant approximations: our solutions are parameter free, wave mechanical, and fully self-consistent. We solve this model for a set of adatoms exhibiting a variety of chemical behaviors. Properties studied include the electron-density distribution, the state density, the dipole moment, and the heat of adsorption. We discuss also the reintroduction of the discrete lattice structure of the substrate using perturbation theory. © 1978 The American Physical Society.