ELECTRONIC-STRUCTURES OF ALUMINUM AND ALUMINUM CLUSTERS DOPED WITH OTHER ATOMS

Electronic structure calculations have been carried out for various mo del AlnX clusters with X an atom of an element known, or likely, to gi ve rise to changes in the corrosion resistance of AIX alloys. The calc ulations involved the use of a novel orthogonal outer-sphere MSX alpha technique and results for the partial densities of states for the clu sters Al-50, Al(49)ln, Al49Zn, Al49Cr, Al49Ti, and Al49Ta are consiste nt with the hypothesis that activation of aluminum is to be expected f or dopant atoms with filled d orbitals, giving rise to Friedel states at the surface, while passivation is to be expected when the d-band de nsity is distributed about the cluster Fermi level.