First-principles study of acetylene adsorption on Si(100): The end-bridge structure

We present the results of a first-principles study of the adsorption of acetylene on Si(100). In particular, we focus on a recent controversial issue concerning the occurrence of the “end-bridge” configuration in which an acetylene molecule bridges two adjacent surface Si dimers. At variance with recent theoretical calculations, we find that the lowest-energy “end-bridge” structure is stable and nonmetallic both at 0.5 ML and at 1.0 ML coverage. This leads to the conclusion that this configuration can be one of those observed in experiments. The results of first-principles calculations of the optical properties of different configurations of acetylene on Si(100) are also presented and discussed.