Atomistic simulation of the surface configuration of the Ni–Re cluster

Highlights: • The analysis of diffusion behavior can explain the results of cluster growth. • A cluster with core–shell structure in accord with our expectation is obtained. • Controlling the configuration of alloy clusters from an atomic viewpoint is achievable. 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.