Energetic and Structural Analysis of 102-Atom Pd-Pt Nanoparticles: A Composition-Dependent Study

R Pacheco-Contreras, A Arteaga-Guerrero, DJ Borbon-Gonzalez, A Posada-Amarillas, JC Schoen, Roy Johnston

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7 Citations (Scopus)


We present an extensive study of the structural and energetic changes of 102-atom PdmPt102-m nanoparticles as a function of composition m, where the interatomic interactions are modeled with the many-body Gupta potential. The minimum energy structures are obtained through a genetic algorithm. The excess energy is calculated, as well as the radial distribution of atoms, n(r), which is computed for each composition. The results indicate a multi-layer segregation for some compositions, with a shell growth sequence as follows a core with a small number of Pd atoms is followed by an intermediate shell of Pt atoms and the external shell consists of Pd atoms. A region where Pd and Pt atoms are mixed is observed between the outermost and intermediate shells. Furthermore, the pure Pd-102 and Pt-102 nanoparticles have capped Marks decahedron structures, while several different lowest energy structures are observed for the bimetallic clusters in the range of compositions studied here.
Original languageEnglish
Pages (from-to)199-204
Number of pages6
JournalJournal of Computational and Theoretical Nanoscience
Issue number1
Publication statusPublished - 1 Jan 2010


  • Genetic Algorithms
  • Structural Properties
  • Bimetallic Clusters


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