Exploring the lowest-energy structures of group IV tetra-aurides: XAu4 (X=C, Si, Ge, Sn)

Rhitankar Pal, Satya Bulusu, X. C. Zeng

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Abstract

We search for the lowest-energy structure of XAu4 (X=C, Si, Ge, Sn) clusters and calculate the photoelectron spectrum for the lowest-energy isomer of each species. The gradual destabilization of the tetrahedral geometry from C → Si → Ge → Sn, as well as the structural transition from the tetrahedral to the square planar geometry from SiAu-{4} to GeAu-{4}, indicate that the change of electronic properties in the group IV elements also plays an important role in the structures of Group IV tetra-aurides in addition to the known H/Au analogy in these species.

Original languageEnglish (US)
Pages (from-to)185-193
Number of pages9
JournalJournal of Computational Methods in Sciences and Engineering
Volume7
Issue number3-4
Publication statusPublished - Jan 1 2007

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ASJC Scopus subject areas

  • Engineering(all)
  • Computer Science Applications
  • Computational Mathematics

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