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Cluster model calculations on germanium adsorption onto the Si(111)-7×7 surface are performed with the self-consistent charge Xα (SCC-Xα) method. Calculations on small silicon clusters and on the bare substrate prove the model’s reliability for the subsequent investigations comprising adsorption of a single germanium atom on two different sites in the dimer–adatom–stacking-fault model, as well as that of two germanium atoms simultaneously. Adsorption energies, distances, and strengths of the respective Si-Ge bonds are compared. Eventually, an explanation for the first steps of an interface formation between Si and Ge is offered

Cluster molecular-orbital calculations on germanium adsorbed on Si(111) surfaces