Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m of Pt_nRh_m (n + m ≤ 6) clusters are systematically investigated. Clusters with higher nuclearity favor three dimensional structure while clusters with low nuclearity (n + m < 4) and Pt₆ cluster favor planar two dimensional configuration. The results for various properties including average binding energies per atom, the second-order difference of energies, HOMO - LUMO gap, vertical ionization potentials, vertical electron affinities, and chemical hardness are evaluated as a function of size of the system. It is found that Pt₃Rh₂ and Pt₅Rh clusters possess stronger stability. Furthermore, Sutton-Chen potential is applied to study the stable structures of 38- and 55-atom Pt-Rh clusters by using adaptive immune optimization algorithm. Structural characteristic and relative stability are discussed.

使用密度泛函理论（DFT）在具有LANL2DZ伪势的亚广义梯度近似（meta-GGA）交换相关TPSSTPSS泛函的情况下，随着Pt _n Rh的n和m的变化，几何结构，稳定性和电子性质的变化_米（ñ +米≤6）簇系统的研究。核度较高的团簇倾向于三维结构，而核度较低的团簇（n + m <4）和Pt ₆簇有利于平面二维结构。根据系统大小评估各种性质的结果，包括每个原子的平均结合能，能量的二级差，HOMO-LUMO间隙，垂直电离势，垂直电子亲和力和化学硬度。发现Pt ₃ Rh ₂和Pt ₅ Rh团簇具有更强的稳定性。此外，利用自适应免疫优化算法，利用萨顿-陈势研究38和55原子Pt-Rh团簇的稳定结构。讨论了结构特征和相对稳定性。