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The global optimization of subnanometer Ru–Pt binary nanoalloys in the size range 2–8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition… Click to show full abstract
The global optimization of subnanometer Ru–Pt binary nanoalloys in the size range 2–8 atoms is systematically investigated using the Birmingham Parallel Genetic Algorithm (BPGA). The effect of size and composition on the structures, stabilities and mixing properties of Ru–Pt nanoalloys are discussed. The results revealed that the maximum mixing tendency is achieved for 40–50% Ru compositions. Global minimum structures show that the Ru atoms prefer to occupy central and core positions and maximize coordination number and the number of strong Ru–Ru bonds.
Journal Title: Journal of Physical Chemistry C
Year Published: 2017
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