Stability of vicinal metal surfaces: From semi-empirical potentials to electronic structure calculations

Abstract

The stability of metal vicinal surfaces with respect to faceting is investigated using pair potentials, semi-empirical potentials, and tight-binding electronic structure calculations for several domains of orientations. It is proven that pair potentials are not precise enough to determine the stability of these surfaces. The answer obtained with semi-empirical potentials is shown to be quite sensitive to the cutoff distance chosen for the interactions and may be too schematic. The results derived from electronic structure calculations open up the possibility of a larger diversity of behaviors due to the existence of electronic step-step interactions. Finally it is shown that the effects of temperature are quite small, at least up to room temperature.