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Surf. Sci. 307/309 (1994) pp. 41-45

The embedding method for surface adsorption

M.I. Trioni

Istituto Nazionale di Fisica della materia-Dipartimento di Fisica, Universita di Milano, Via Celoria 16, 20133 Milano, Italy

J.B.A.N. van Hoof

Institute for Theoretical Physics, University of Nijmegen, Toernooiveld, NL-6525 ED Nijmegen, The Netherlands

S. Crampin

Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

G.P. Brivio

Istituto Nazionale di Fisica della materia-Dipartimento di Fisica, Universita di Milano, Via Celoria 16, 20133 Milano, Italy

J.E. Inglesfield

Institute for Theoretical Physics, University of Nijmegen, Toernooiveld, NL-6525 ED Nijmegen, The Netherlands

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.