Oxidation kinetic mechanism study on the adsorption of O on Al(110)surface

Using the ultrasoft-pseudo-potential based on GGA exchange associated approximation of the first-principles methods and supercell module with 3D periodic boundary, we calculated electronic distribution, energy and electronic density difference of the oxygen adsorption on Al(110) surface. The surface of supercell is made up with 2×2 primitive cells and four layers of atoms in all, we design that Al-O bond is perpendicular to the surface to ignore the neighbour effect. The structure of the molecule adsorption shows that the bond length of Al-O becomes shorter and the molecule structure becomes more stable, meanwhile, the changing tend of the electronic state density of Al-O evidences the viewpoint.