Structural evolution of subnano platinum clusters

Aihua Nie, Jinping Wu, Chenggang Zhou, Shujuan Yao, Chen Luo, Robert C. Forrey, Hansong Cheng

Research output: Contribution to journalArticlepeer-review

81 Scopus citations

Abstract

We present a theoretical study of the structural evolution of small minimum energy platinum clusters, using density functional theory (DFT). Three growth pathways were identified. At the subnanoscale, clusters with triangular packing are energetically most favorable. At a cluster size of approximately n = 19, a structural transition from triangular clusters to icosahedral clusters occurs. A less energetically favorable transition from triangular clusters to fcc-like clusters takes place at around n = 38. Ionization potentials, electron affinities, and magnetic moments of the triangular clusters were also calculated. Understanding the structures and properties will facilitate studies of the chemical reactivity of Pt nanoclusters toward small molecules.

Original languageEnglish (US)
Pages (from-to)219-224
Number of pages6
JournalInternational Journal of Quantum Chemistry
Volume107
Issue number1
DOIs
StatePublished - Jan 1 2007

All Science Journal Classification (ASJC) codes

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

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