### 碘原子在银(110)面吸附的能带理论研究

1. 复旦大学化学系.上海(200433);中国科学院上海冶金研究所.上海(200050)
• 发布日期:2000-08-15

### Energy band theory study of the iodine atom adlayers on Ag(110)

Wang Yun;Sun Qiang;Fan Kangnian;Liu Honglin;Deng Jingfa

1. Fudan Univ, Dept Chem.Shanghai(200433);Shanghai Inst Met., CAS. Shanghai(200050)
• Published:2000-08-15

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