First-principles study of vibrational spectra on dihydride-terminated Si(001)/H surfaces

Abstract The vibrational spectra on the dihydride-terminated Si(001) surfaces are calculated with a density-functional theory in combination with the finite-element method. On the 1×1 surface, the stretching modes of the SiH bonds are found to split as a result of the HH interaction between adjacent dihydride units. The width of this splitting is estimated to be about 50 cm−1. Especially the upper peak corresponds to the stretching mode of the lying SiH bond of the canted dihydride unit. Its frequency is expected to be similar to that of the trihydride unit on the atomically rough Si(001)/H surface.

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