Journal
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE
Volume 7, Issue 1, Pages 199-204Publisher
AMER SCIENTIFIC PUBLISHERS
DOI: 10.1166/jctn.2010.1345
Keywords
Bimetallic Clusters; Structural Properties; Genetic Algorithms
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Funding
- CONACyT [24060]
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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.
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