采用密度泛函理论计算分别得到的铂和铑的晶格内聚能-最近原子距离曲线,而后基于晶格反演方法构建得到了铂和铑的晶格反演势。同时详细给出了FCC晶格的反演系数等的具体计算方法和算法。通过将铂和铑的晶格反演势与已有的相应势函数比较发现两者是基本相同的,这证明了构建的铂和铑反演势是有效的。 Lattice cohesion-nearest neighbor distance curves of platinum and rhodium were calculated by using density functional theory, and lattice inversion potentials of platinum and rhodium were obtained by lattice inversion method. At the same time, detailed calculation methods and algorithms of FCC lattice inversion coefficient are given in detail. By comparing the lattice inversion potentials of platinum and rhodium with the corresponding corresponding potential functions, it is found that the two are essentially the same, demonstrating that the built-up platinum and rhodium inversion potentials are effective.