First principles study of the Si(557)-Au surface

Abstract We have performed a density functional study of 15 different structural models of the Si(5 5 7)–Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing afterwards in a detailed description of the atomic structure, electronic properties and simulated STM images of the most stable model predicted by our calculations. This structure is in very good agreement with that recently proposed from X-ray diffraction measurements by Robinson et al. [Phys. Rev. Lett. 88 (2002) 096194].