Surface alloying of Pd on Cu(1 1 1)

A modeling analysis of the growth mode of submonolayer amounts of Pd on Cu(1 1 1) for different coverages and temperatures reproduces the known experimental behavior, including the formation of a surface alloy, the presence of subsurface Pd, formation of Pd bands off terrace steps, and weak short range surface ordering. An atom-by-atom analysis of the energetics using the BFS method for alloys provides a simple explanation of the underlying mechanisms leading to the observed behavior.