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

doi:10.1088/1674-1056/ab99b4

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.

Keywords: nanoalloys chemical ordering optimization density functional theory (DFT)

Received: 25 March 2020
Revised: 28 May 2020
Accepted manuscript online:

PACS:	78.67.Bf	(Nanocrystals, nanoparticles, and nanoclusters)
	31.15.E-
	36.40.-c	(Atomic and molecular clusters)

Corresponding Authors: Songül Taran
E-mail: songultaran@duzce.edu.tr

Cite this article:

Songül Taran, Ali Kemal Garip, Haydar Arslan A theoretical study on chemical ordering of 38-atom trimetallic Pd-Ag-Pt nanoalloys 2020 Chin. Phys. B 29 077801

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

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