Structural features of large-size tetrametallic Ag-Au-Pd-Pt clusters

Abstract

The stable structures of multi-metallic clusters are fundamentally important for exploring the electrochemical and catalytic properties, and putative global minima of tetrametallic Ag-Au-Pd-Pt clusters within 147 atoms are optimized. Results showed that the dominant motif of the investigated 55-atom clusters is icosahedron. The optimization of 75-, 101, and 147-atom clusters showed that their configurations are affected by the atomic compositions. The characteristic of atomic distribution is also discussed. Furthermore, the structural transformation from icosahedral Pt₁₃ cluster to Pd₄₂Pt₁₃, then to Ag-Pd-Pt and Au-Pd-Pt, and finally to 147-atom Ag-Au-Pd-Pt clusters with icosahedral motifs is analyzed.