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Kinetic Monte Carlo study of self‐organization of low‐dimensional nanostructures on fcc (110) surfaces

Performing large‐scale atomic simulations by means of kinetic Monte Carlo method we study room temperature self‐organization of 3d magnetic atoms (Fe, Co) on fcc (110) surfaces (Pd(110), Cu(110)) in the sub‐monolayer regime. The energetics of various diffusion processes relevant for these systems is investigated based on first principles calculations. We reveal that surface‐confined atomic intermixing plays a significant role in the formation of nanostructures. Our results lead to the conclusion that the deposited species (Fe, Co) are captured into the topmost surface layer, while the ad‐layer structure consists mainly of the expelled substrate atoms (Pd, Cu). Our studies shed a light on recent experimental investigations on the metal‐on‐metal growth on fcc (110) surfaces.