Electronic Structures of Aluminum and Aluminum Clusters Doped with Other Atoms

Abstract

Electronic structure calculations have been carried out for various model Al ,J clusters with X an atom of an element known, or likely, to give rise to changes in the corrosion resistance of AIX alloys. The calculations involved the use of a novel orthogonal outer-sphere MSXa technique and results for the partial densities of states for the clusters Al , , , Al ,,l n, AI , , Zn, AI , , Cr, AI , , Ti , and A14,Ta are consistent with the hypothesis that activation of aluminum is to be expected for dopant atoms with filled d orbitals, giving rise to Friedel states.at the surface, while passivation is to be expected when the d-band density is distributed about the cluster Fermi level.