关键词: 碘, 银, 吸附, 能带, 密度泛函理论, 膺势

The chemisorption properties of the iodine atoms on Ag(110)(2×1) surface have been studied by using ab initio norm-conserving pseudopotential plane wave molecular dynamics method based on density functional theory, within the local density approximation. First, the pseudopotentials for both Ag and I were generated. To testify the transferability of silver's pseudopotential, the bulk property of silver and the relaxation of Ag(110)(2×1) surface were calculated. The results are in good agreement with the experimental values. Then, the chemisorption properties of the iodine atoms on Ag(110)(2×1) surface for different adsorption sites were investigated, and the reconstructions induced by the adsorbed iodine were considered. The calculated results show that the relaxation of the Ag(110)(2×1) induced by adsorbed iodine is significant. Among the considered adsorption sites, the short-bridge site is found to be the most stable one.

Key words: IODINE, SILVER, ADSORPTION, BAND