First-principles study of the water structure on flat and stepped gold surfaces

► We have performed density functional theory calculations of the structure of a water layer on Au(100) and Au(511). ► To look at the structure at finite temperatures, we carried out ab initio molecular dynamics simulations. ► We derived vibrational spectra and compared them to experiment. ► We obtained a good agreement with a water structure on Au(511) proposed on the basis of experiments. ► We analyze the electronic structure and its influence on the water-induced work function change.