Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface

In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.