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

The adsorption of Xe adatoms on the Fe(0 0 1) surface is investigated by first-principles calculations. The van der Waals interactions are considered in the optimization of the geometric structure. An equilibrium distance of 3.345 إ between Xe and the substrate is obtained for the on-top site adsorption. The induced states are predicted by the local density of states. The electron redistribution and donation at the 5 p states are revealed by the differential electron densities. The sublevel splitting of the 5 p 3 / 2 states is observed at very low coverage. Negative/positive spin polarization of the 5 p 3 / 2 /induced states is well described by the calculated spin density.