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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
Adsorption properties of iodine atoms on the Ag (110) surface were investigated by the first-order stationary pseudopotential plane wave molecular dynamics method based on density functional theory. Firstly, the properties of silver phase and the relaxation of Ag (110) The reliability of the generated pseudopotential was verified by calculation. Subsequently, the properties of the iodine atoms on the Ag (110) surface were studied and found that the most stable adsorption sites were the short bridge sites.In addition, the iodine atom Effect of Adsorption on the Structure and Properties of Ag (110) Surface