First-principles Investigation of Adsorption of Rare Gas Atoms on Pu(100) Surface

The adsorption of rare gas atoms on Pu(100) surface was studied using the first-principles. The results show that the adsorption energy is the largest when the rare gas atoms are in the bridge position except for He atom. Rare gas atoms lose electrons when they have been adsorbed on Pu(100) surface, while Pu atoms gain electrons, and the number of charge transfer is the largest for Xe atom. Difference electron density results show that for Xe atom in bridge and hollow position, distinct charge redistribution can be seen clearly, which shows that Xe atom can be more easily polarized and may have some reactions with the Pu(100) surface, and polarization effect increases from He to Xe atom.