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. 2024 Jan 11;128(1):89-96.
doi: 10.1021/acs.jpca.3c06033. Epub 2023 Dec 19.

Tetrahedral Clusters Stabilized by Alloying

Cesare Roncaglia  1 , Riccardo Ferrando  1   2
Affiliations

Tetrahedral Clusters Stabilized by Alloying

Cesare Roncaglia et al. J Phys Chem A. .

Abstract

A family of nanoclusters of tetrahedral symmetry is proposed. These clusters consist of symmetrically truncated tetrahedra with additional hexagonal islands on the four facets of the starting tetrahedron. The islands are placed in stacking fault positions. The geometric magic numbers of these clusters are derived. Global optimization searches within an atomistic potential model of Pt-Pd show that the tetrahedral structures can be stabilized for intermediate compositions of these nanoalloys, even when they are not the most stable structures of the elemental clusters. These results are also confirmed by density functional theory calculations for the magic sizes 59, 100, and 180. A thermodynamic analysis by the harmonic superposition approximation shows that Pt-Pd tetrahedral nanoalloys can be stable even above room temperature.

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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Examples of truncated tetrahedra with both regular and irregular stacking fault islands.
Figure 2
Figure 2
(a) Two examples of different cuts from the same tetrahedral seed and (b) schematic representation of an irregular hexagon for the calculation of the number of atoms in stacking fault islands.
Figure 3
Figure 3
(a) Decahedral and (b) icosahedral NP for Pt23Pd36. (c) Decahedral and (d) twin structure for Pt36Pd74. (e) Decahedral and (f) twin structure for Pt104Pd76.
Figure 4
Figure 4
Energy differences between the best tetrahedron and best decahedron for (a) N = 59, (b) N = 100, and (c) N = 180. (d) Energy differences between the best tetrahedron and best fcc/twin structure for N = 180. For all sizes and compositions, we considered the atomistic Gupta potential and two different exchange-correlation functionals: PBE and LDA.
Figure 5
Figure 5
Free-energy differences for one mixed composition at each size. (a) Pt22Pd37 for N = 59, (b) Pt36Pd64 for N = 100, and (c) Pt104Pd76 for N = 180.
See this image and copyright information in PMC

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