Predicting the shape and structure of face-centered cubic gold nanocrystals smaller than 3 nm

Amanda S. Barnard*, Larry A. Curtiss

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

83 Citations (Scopus)

Abstract

Although a number of computational studies have examined the relative stability of icosahedral and decahedral gold clusters from 1 to 3 nm in size, few studies have focussed on the variety of face-centered cubic (fcc) nanopartictes in this size regime. In most cases small fcc gold particles are assumed to adopt the truncated octahedral shape, but in light of the fact that the shape and structure of gold nanoparticles is known to vary, the relative stability of fcc polyhedra may change with size. Presented here are results of first-principles calculations investigating the preferred shape of gold particles less than 3 nm in size. Our results indicate that the equilibrium shape of fcc gold nanopartides less than 1 nm is the cuboctahedron, but this shape rapidly becomes energetically unstable with respect to the truncated octahedron, octahedron and truncated cube shapes as the size increases.

Original languageEnglish
Pages (from-to)1544-1553
Number of pages10
JournalChemPhysChem
Volume7
Issue number7
DOIs
Publication statusPublished - 17 Jul 2006
Externally publishedYes

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