Adsorption and diffusion mechanisms of silver ad-atoms on Ag and Cu (110) surfaces: A first principles study

Abstract We have used Density functional theory (DFT) calculations to study the preferential adsorption sites, and the diffusion of silver ad-atoms on the Ag (110) and Cu (110) surfaces. Different adsorption sites and coverages were taken into account. It is found that for all coverages, adsorption in the Hollow (H) site is energetically the most favorable. Also, our results show that the diffusion of the Ag ad-atom is more favorable along the [1–10] direction. Surface formation energy (SFE) calculations show that the formation of an Ag ML on Cu (110) is not favorable, even for silver-rich conditions. This is due to the steric effects generated by the larger Ag atom. For silver poor conditions, the formation of Ag atomic wires is viable along the [1–10] direction: Ag atoms are confined along the channels formed in this direction by the (110) surface.