Electronic structure calculations of transition metal-alumina interfaces

摘要: Abstract The electronic structures of the Nb-Al 2 O 3 interfaces have been calculated using tight-binding theory. It has shown by models Al (0001) slab with Nb layer deposited, that a direct chemical bond both covalent and ionic characters can be established between surface atoms atoms. This result is consistent recent photoelectron spectroscopy studies. possible present type interfacial origin adhesion stabilization observed abrupt interfaces. General trends structure at series 4 d transition metals also examined same theoretical method. We presented systematic perspective bonding nature reactivity metal-Al from viewpoint metal-surface interaction interaction.