First principles study of small palladium cluster growth and isomerization

Chen Luo, Chenggang Zhou, Jinping Wu, T. J.Dhilip Kumar, Naduvalath Balakrishnan, Robert C. Forrey, Hansong Cheng

Research output: Contribution to journalArticlepeer-review

49 Scopus citations


Structures and physical properties of small palladium clusters Pd n up to n = 15 and several selected larger clusters were studied using density functional theory under the generalized gradient approximation. It was found that small Pdn clusters begin to grow 3-dimensionally at n = 4 and evolve into symmetric geometric configurations, such as icosahedral and fcc-like, near n = 15. Several isomers with nearly degenerate average binding energies were found to coexist and the physical properties of these clusters were calculated. For several selected isomers, relatively moderate energy barriers for structural interchange for a given cluster size were found, implying that isomerization could readily occur under ambient conditions.

Original languageEnglish (US)
Pages (from-to)1632-1641
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue number7
StatePublished - Jun 2007

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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