Electronic structure of stepped transition metal surfaces

Abstract

The multiple-scattering approach has been used to determine the electronic structure and orbital charge distributions for clusters of iron, nickel and copper atoms in a configuration of a simple stepped surface. The density of states at the fermi energy is by far the largest in the case of iron, and the relatively inert copper is distinguished by the absence of pronounced charge lobes present at the step in the other elements. For all three elements, the stepped surface shows a variety of bonding orbitals not present on the flat surface.