Abstract
The evolution of the structure of bimetallic Pt101–xAux (x = 0–101) clusters is theoretically studied as a function of composition. The basin hopping method using the Gupta empirical potential (EP) is used to perform an exhaustive sampling of the potential energy surface (PES). Several highly symmetric morphologies such as Marks decahedra, incomplete icosahedra, two types of anti-Mackay-covered 5-fold structures, Leary tetrahedra and close-packed structures are identified and reoptimized at the first-principles density functional theory (DFT) level to take into account electronic effects. Alloyed configurations at very low Pt content and ubiquitous Pt(core)Au(shell) segregated motifs with different morphology and core shape are found as the lowest energy structural motifs at the empirical potential level, with an appreciable influence of Pt concentration on the nanocluster structure and a strong competition between different structural motifs, especially in the region of the lowest values of mixing energy...
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