The atomistic simulation of the diffusion and growth processes of the Re adatom on the Wulff₁₂₈₉ Ni cluster was preformed via molecular dynamics methods. The nudged elastic band method was used to calculate the diffusion activation energies. All possible diffusion paths and diffusion mechanisms were studied. Results showed that the diffusion process of Re adatoms on the (111) facet was preferred among all the diffusion paths. As expected, a cluster with Ni_core–Re_shell structure was obtained through one-by-one atom deposition at 300 K. This work will help improve effectively the utilization rate and catalytic performance of the rare metal Re. Moreover, it can provide a theoretical foundation for artificially controlling the configuration of alloy clusters.

通过分子动力学方法对 Wulff ₁₂₈₉ Ni 团簇上 Re 吸附原子的扩散和生长过程进行了原子模拟。轻推弹力带法用于计算扩散活化能。研究了所有可能的扩散路径和扩散机制。结果表明，在所有扩散路径中，Re吸附原子在（111）面上的扩散过程是优选的。正如预期的那样，通过在 300 K 下逐个原子沉积获得了具有 Ni_核-Re_壳结构的簇。这项工作将有助于有效提高稀有金属 Re 的利用率和催化性能。此外，它可以为人为控制合金团簇的构型提供理论基础。