Rule for structures of open metal surfaces

Abstract

A simple rule was studied for determining the relaxation sequences on open metal surfaces. The first principles calculation shows that this rule is obeyed on all open Cu surfaces with interlayer with interlayer spacings. The study also illustrate a direct relation of the relaxation sequences to the charge redistribution on these surface, which is demonstrated to be driving the multilayer relaxation. It was observed that the rule could be extended to other fcc and bcc metals, including unreconstructed and missing row surfaces.