Structural investigation of ternary PdRuM (M = Pt, Rh, or Ir) nanoparticles using first-principles calculations.

ABSTRACT: We perform first-principles calculations and Monte Carlo sampling to investigate the structures of ternary PdRuM (M = Pt, Rh, or Ir) nanoparticles (NPs) with respect to three different spherical shapes. The morphologies include hexagonal close-packed (hcp), truncated-octahedral (fcc), and icosahedral (Ih, fcc) shapes with 57, 55, and 55 atoms, respectively. The calculations show that the atomic position is dominant in determining the stability of the ternary NPs. For bare ternary NPs, Pd and Ru atoms favor a location on the vertex sites and the core, respectively, which can be understood by the surface energy of the corresponding slab models. For single-crystalline NPs, the binary shell could be either a solid solution or a segregation alloy depending on composition and morphology. However

SUBMITTER: Hung SH 

PROVIDER: S-EPMC9053210 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature