Cl adsorption process on Si(1 1 1) surfaces

Total energies of various chlorine adsorbed Si(1 1 1) surfaces are calculated by the first-principles method. We found that there is no potential barrier for chlorine adsorption. Based on this energetics, it is shown that with increasing the amount of chlorine supply, i.e. the chemical potential of Cl, the surface structure suddenly changes from a monochloride phase to a polychloride phase. We found that the adsorption energy can be estimated by using the binding energies of Si–Cl and Si–Si bonds.