Structure and energetics of Si(111)-(5X2)-Au

We propose a structural model for the Si(111)-(5X2)-Au reconstruction. The model incorporates a revised experimental value of 0.6 monolayer for the coverage of gold atoms, equivalent to six gold atoms per 5 X 2 cell. Five main theoretical results, obtained from first-principles total-energy calculations, support the model. (1) In the presence of silicon adatoms the periodicity of the gold rows spontaneously doubles, in agreement with experiment. (2) The dependence of the surface energy on the adatom coverage indicates that a uniformly covered phase is unstable and will phase separate into empty and covered regions, as observed experimentally. (3) Theoretical scanning tunneling microscopy images are in excellent agreement with experiment. (4) The calculated band structure is consistent with angle-resolved photoemission spectra; analysis of their correspondence allows the straightforward assignment of observed surface states to specific atoms. (5) The calculated activation barrier for diffusion of silicon adatoms along the row direction is in excellent agreement with the experimentally measured barrier.