Oxidation of dimers at the Si(100) surface studied by first-principles simulation of high-resolution EELS

Electron energy loss spectra of the Si(100) and Si(100):O surfaces are investigated using ab initio methods based on density functional theory. Computed spectra for the clean surface are found to be in good agreement with published experimental data, providing further confirmation that reconstructions of higher order than (2×1) are present on Si(100). The origins of the main spectral structures are analyzed and their relation to the surface bandstructure is illustrated. Oxygen adsorption on the surface dimers is found to cause strong modifications to the calculated spectra, thereby partially explaining the results of surface differential reflectivity experiments.