The geometric and electronic structure of Xe-adsorbed Fe(0Â 0Â 1) surface by first-principles calculations

► We investigate the adsorption of Xe adatoms on the Fe(0 0 1) surface. ► The equilibrium distance between Xe and substrate is 3.345 Å. ► There has small sublevel splitting of the Xe 5p3/2 states by the adsorbate-substrate interaction. ► Slight electron donation and backdonation are observed in the Xe 5p3/2 states and the induced states. ► The close-shelled rare gas can be spin-polarized in some degree.