Theoretical investigation of the structures of unsupported 38-atom CuPt clusters

Josafat Guerrero-Jordan, Roy L. Johnston, José Luis Cabellos, Alvaro Posada-Amarillas*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)
144 Downloads (Pure)


A genetic algorithm has been used to perform a global sampling of the potential energy surface in the search for the lowest-energy structures of unsupported 38-atom Cu–Pt clusters. Structural details of bimetallic Cu–Pt nanoparticles are analyzed as a function of their chemical composition and the parameters of the Gupta potential, which is used to mimic the interatomic interactions. The symmetrical weighting of all parameters used in this work strongly influences the chemical ordering patterns and, consequently, cluster morphologies. The most stable structures are those corresponding to potentials weighted toward Pt characteristics, leading to Cu–Pt mixing for a weighting factor of 0.7. This reproduces density functional theory (DFT) results for Cu–Pt clusters of this size. For several weighting factor values, the Cu30Pt8 cluster exhibits slightly higher relative stability. The copper-rich Cu32Pt6 cluster was reoptimized at the DFT level to validate the reliability of the empirical approach, which predicts a Pt@Cu core-shell segregated cluster. A general increase of interatomic distances is observed in the DFT calculations, which is greater in the Pt core. After cluster relaxation, structural changes are identified through the pair distribution function. For the majority of weighting factors and compositions, the truncated octahedron geometry is energetically preferred at the Gupta potential level of theory.

Original languageEnglish
Article number123
Number of pages9
JournalEuropean Physical Journal B
Issue number6
Early online date18 Jun 2018
Publication statusPublished - Jun 2018

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


Dive into the research topics of 'Theoretical investigation of the structures of unsupported 38-atom CuPt clusters'. Together they form a unique fingerprint.

Cite this