【摘要】 采用基于密度泛函理论的第一性模守恒赝势平面波分子动力学方法研究了碘原子在Ag(110)面的吸附性质.首先对银体相性质和Ag(110)面的驰豫进行了计算,验证了生成的赝势的可靠性;随后对碘原子在Ag(110)表面各吸附位的性质进行了研究,发现最稳定的吸附位是短桥位.另外;本文还考虑了碘原子吸附对Ag(110)表面结构性质的影响更多还原

【Abstract】 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 x 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 adsorptionsites were investigated, and the reconstructions induced by the adsorbed iodine were considered. The calculatedresults show that the relaxation of the Ag(110)(2 × 1) induced by adsorbed iodine is significant. Among theconsidered adsorption sites, the short - bridge site is found to be the most stable one.更多还原