Density functional studies of small platinum clusters

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

Research output: Contribution to journalArticle

96 Citations (Scopus)

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)
JournalJournal of Physics Condensed Matter
Volume9
Issue number5
DOIs
StatePublished - Feb 3 1997

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Vibrational spectra
Platinum
Dimers
Density functional theory
Quenching
platinum
Geometry
Experiments
vibrational states
energy
quenching
dimers
density functional theory
orbitals
symmetry
geometry

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Density functional studies of small platinum clusters. / Yang, Sang H.; Drabold, David A.; Adams, James; Ordejón, Pablo; Glassford, Keith.

In: Journal of Physics Condensed Matter, Vol. 9, No. 5, 03.02.1997.

Research output: Contribution to journalArticle

Yang, Sang H. ; Drabold, David A. ; Adams, James ; Ordejón, Pablo ; Glassford, Keith. / Density functional studies of small platinum clusters. In: Journal of Physics Condensed Matter. 1997 ; Vol. 9, No. 5.
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