It is well known that doping is an efficient tool to modify the properties of clusters. Here, the results of the ab initio calculations on the effects of substitutional doping of Ag, Ir, and Pd atoms on the atomic and electronic structure of Pt₁₃ cluster are reported. The plane wave method and spin-polarized Exchange-correlation function have been used to study the various low-lying isomers of Pt₁₃ and to identify the lowest energy structures of the doped clusters. Moreover, this work involves studying about different doping sites and different magnetization values, exclusively for each isomer. Doing this way, the stability of the atom cluster has been analyzed and that is based on the low energy of the isomers calculated by the total energy with spin-polarized, lowest values of HOMO-LUMO gap, and higher values of the binding energy of each atom in the Pt₁₃ cluster structure. The resulting lowest energy structures show that in the case of Pt₁₂Ir, the lowest energy isomer changes compared to the Pt₁₂Ag and Pt₁₂Pd clusters. Further, Bader charge analysis has been performed for calculating the charge transfer between the dopant and the host cluster which shows a charge transfer from −1.37 to +0.74 e. The study also reports about the changes that had happened in the electronic structure and magnetic properties of the Pt₁₃ cluster due to the dopant. This work helps to understand about the energy changes that occur during magnetic moment variations on the atomic cluster, DoS, and about analyzing this energy changes while spinning the atoms.

众所周知，掺杂是修改簇特性的有效工具。在这里，报告了从头计算的结果，即 Ag、Ir 和 Pd 原子的置换掺杂对 Pt ₁₃簇的原子和电子结构的影响。平面波法和自旋极化交换​​相关函数已被用于研究 Pt ₁₃的各种低位异构体并确定掺杂簇的最低能量结构。此外，这项工作涉及研究不同的掺杂位点和不同的磁化值，专门针对每个异构体。通过这种方式，分析了原子簇的稳定性，这是基于通过自旋极化的总能量计算的异构体的低能量，HOMO-LUMO 间隙的最低值和结合能的较高值Pt ₁₃簇结构中的每个原子。由此产生的最低能量结构表明，在 Pt ₁₂ Ir的情况下，与 Pt ₁₂ Ag 和 Pt ₁₂相比，最低能量异构体发生变化Pd 簇。此外，为了计算掺杂剂和主体团簇之间的电荷转移，已经进行了巴德电荷分析，显示了从 -1.37 到 +0.74 e 的电荷转移。该研究还报告了 Pt ₁₃簇的电子结构和磁性能由于掺杂剂而发生的变化。这项工作有助于了解在原子团簇 DoS 上的磁矩变化期间发生的能量变化，以及在旋转原子时分析这种能量变化。