Silicon Reactivity at the Ag(111) Surface

The modelization of silicene on Ag(111) is generally based on the assumption of a complete immiscibility between silicon and silver. However, there are recent reports that growth occurs inside the first layer of the Ag(111) terraces rather than on top of them. Here, we report on a combined density functional theory and scanning tunneling microscopy study unveiling the basic exchange mechanism between Si and the topmost layer Ag atoms and modeling the nucleation process. Our findings demonstrate that a strong Si-Ag interaction must be considered to properly describe the Si/Ag(111) interface.