Electronic structures of aluminum and aluminum clusters doped with other atoms

摘要

Electronic structure calculations have been carried out for various model AlnX clusters with X and atom of an element known, or likely, to give rise to changes in the corrosion resistance of AlX alloys. The calculations involved the use of a novel orthogonal outer-sphere MSXα technique and results for the partial densities of states for the clusters Al50, Al49, Al49Zn, Al49Cr, Al49T1, and Al49Ta are consistent with the hypothesis that activation of aluminum is to be expected for dopant atoms with filled 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.