DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters
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...
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| Veröffentlicht in: | Journal of physical chemistry. C 2017-05, Vol.121 (20), p.10773-10780 |
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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | 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. |
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| ISSN: | 1932-7447 1932-7455 |
| DOI: | 10.1021/acs.jpcc.6b11329 |