First-principles study of oxygen adsorption on Fe(110) surface

We investigate three superstructures c(2 × 2), c(3 × 1) and c(1 × 1) of oxygen atom adsorption on Fe(1 1 0) surface by using first-principles density functional theory. The former two superstructures have been found by experiments at low oxygen exposures. The oxygen adsorption results in some electron transfer from surface Fe atom to O atom due to the strong electronegativity of oxygen atom, which also causes a positive work function change. For...