We report Preliminary results for the electronic properties of an adsorbate on jellium obtained by solving self-consistently the one-electron Schrodinger equation within a localized spherical (embedding) region containing the adatom. The extended substrate is taken into account by an effective potential defined on the surface of the sphere. The charge density of the clean surface and of Si on jellium are in excellent agreement with those previously computed by other methods, and we highlight the advantages of our new approach to the adsorption problem.
The embedding method for surface-adsorption
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1994
Abstract
We report Preliminary results for the electronic properties of an adsorbate on jellium obtained by solving self-consistently the one-electron Schrodinger equation within a localized spherical (embedding) region containing the adatom. The extended substrate is taken into account by an effective potential defined on the surface of the sphere. The charge density of the clean surface and of Si on jellium are in excellent agreement with those previously computed by other methods, and we highlight the advantages of our new approach to the adsorption problem.File in questo prodotto:
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