First-principles study of the geometric and electronic structure of Au13 clusters: Importance of the prism motif

Mathis Gruber*, Georg Heimel, Lorenz Romaner, Jean-Luc Bredas, Egbert Zojer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

39 Scopus citations

Abstract

The geometric structure, symmetry, and spin of Au13 clusters are investigated in the framework of density-functional theory, with particular attention paid to the correlation among these properties. Several computational approaches are carefully tested on previously proposed cluster configurations. Complications and possible pitfalls in electronic-structure calculations on these systems are highlighted. Using molecular dynamics with quantum mechanically calculated forces, a set of favored (high binding energy) geometric structures, where a trigonal prism acts as the central building block, is discussed.

Original languageEnglish (US)
Article number165411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume77
Issue number16
DOIs
StatePublished - Apr 9 2008

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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