A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys

doi:10.1088/1674-1056/ab99b4

摘要/Abstract

摘要： In this study, truncated octahedron (TO) structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys. The best chemical ordering structures of Pd_nAg_32-nPt₆ trimetallic nanoalloys are obtained at Gupta level. The structures with the lowest energy at Gupta level are then re-optimized by density functional theory (DFT) relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of Pd_nAg_32-nPt₆ trimetallic nanoalloys. The DFT excess energy analysis shows that Pd₈Ag₂₄Pt₆ composition has the lowest excess energy value in common with excess energy analysis at Gupta level. In Pd₈Ag₂₄Pt₆ composition, eight Pd atoms are central sites of 8 (111) hexagonal facets of TO, 24 Ag atoms locate on surface, and 6 Pt atoms locate at the core of the structure. It is also obtained that all of the compositions except Pd₁₈Ag₁₄Pt₆ and Pd₂₀Ag₁₂Pt₆ exhibit a octahedral Pt core. Besides, it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter (R) variations.

关键词: nanoalloys, chemical ordering, optimization, density functional theory (DFT)

Abstract: In this study, truncated octahedron (TO) structure is selected for further analysis and we focus on 38-atom Pd-Pt-Ag trimetallic nanoalloys. The best chemical ordering structures of Pd_nAg_32-nPt₆ trimetallic nanoalloys are obtained at Gupta level. The structures with the lowest energy at Gupta level are then re-optimized by density functional theory (DFT) relaxations and DFT results confirm the Gupta level calculations with small shifts on bond lengths indicating TO structure is favorable for 38-atom of Pd_nAg_32-nPt₆ trimetallic nanoalloys. The DFT excess energy analysis shows that Pd₈Ag₂₄Pt₆ composition has the lowest excess energy value in common with excess energy analysis at Gupta level. In Pd₈Ag₂₄Pt₆ composition, eight Pd atoms are central sites of 8 (111) hexagonal facets of TO, 24 Ag atoms locate on surface, and 6 Pt atoms locate at the core of the structure. It is also obtained that all of the compositions except Pd₁₈Ag₁₄Pt₆ and Pd₂₀Ag₁₂Pt₆ exhibit a octahedral Pt core. Besides, it is observed that there is a clear tendency for Ag atoms to segregate to the surface and also Pt atoms prefer to locate at core due to order parameter (R) variations.

Key words: nanoalloys, chemical ordering, optimization, density functional theory (DFT)

中图分类号: (Nanocrystals, nanoparticles, and nanoclusters)

78.67.Bf

36.40.-c (Atomic and molecular clusters)

Songül Taran, Ali Kemal Garip, Haydar Arslan. A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys[J]. 中国物理B, 2020, 29(7): 77801-077801.

Songül Taran, Ali Kemal Garip, Haydar Arslan. A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys[J]. Chin. Phys. B, 2020, 29(7): 77801-077801.

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