Core-Level States of Single-Electron Adsorption Complexes Ge on Si (001) (4x2)

Calculations (DFT, B3LYP, 6-31 G**) chemical shifts core-level components of germanium atoms, whichare included in the surface layer of cluster Si96H84•Ge2, modeling complex molecular adsorption on germaniumfaces reconstructed Si(001)(4x2), showed that the magnitude of the shift depends on the relative position ofatoms Ge. When introducing a single atom in a crystal germanium substrate, this shift is positive, and theintroduction of two atoms leads to negative chemical shift. Given the interpretation of the results based on thecharge distribution in clusters, the so-called electrostatic approximation. Keywords: silicon surface, germanium adsorption, density functional theory method, cluster approach.