Density functional studies of small platinum clusters

Sang H. Yang, David A. Drabold, James Adams, Pablo Ordejón, Keith Glassford

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Abstract

We present results of a density functional theory study of the structure and energetics of small Pt clusters. The method of calculation is based on the non-selfconsistent Harris functional version of LDA (as formulated by Sankey and Niklewski, and generalized to include d orbitals in the basis set), which produces excellent results for bulk Pt. We used a dynamical quenching algorithm to obtain minimum-energy structures of Ptn clusters for n = 2-6. The clusters with n = 4-6 are shown to be planar. For Pt13 we found that there is a variety of low-symmetry geometries that are lower in energy than the icosahedral and cubo-octahedral structures. We also compute the vibrational states of n = 2-4, and show that the calculated vibrational frequency and bond energy of the Pt dimer are in good agreement with experiments.

Original languageEnglish (US)
Pages (from-to)L39-L45
JournalJournal of Physics Condensed Matter
Volume9
Issue number5
DOIs
StatePublished - Feb 3 1997

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ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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