Geometries and electronic structures of alkaline earth auride clusters, Au4M (M = Mg, Ca, Sr, Ba)

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Abstract

Using density functional theory calculations we have investigated the geometries and electronic structures of a series of neutral alkaline earth auride clusters with chemical formula Au4M, with M = Mg, Ca, Sr, and Ba. These clusters are formally made of an Au42- unit and a doubly-charged M2+ cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because all structures are characterized by positive vibrational frequencies, these clusters represent local minima on the corresponding potential energy hypersurtace.

Original languageEnglish
Pages (from-to)2437-2440
Number of pages4
JournalMaterials Transactions
Volume49
Issue number11
DOIs
Publication statusPublished - 2008 Nov 1

Keywords

  • Gold clusters
  • Molecular design
  • Quantum chemistry

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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