Au42

An alternative icosahedral golden fullerene cage

Yi Gao, Xiao C Zeng

Research output: Contribution to journalArticle

84 Citations (Scopus)

Abstract

We present a new icosahedral gold fullerene, Au42, based on density functional theory calculations. The Au42 fullerene has a nanoscale hollow space that can hold up to 13 Au atoms. The Au42 fullerene also has a larger HOMO-LUMO gap compared to the compact-filling geometries. However, unlike the known gold fullerene Au32, the Au42 fullerene does not satisfy the 2(N + 1)2 aromatic rule and has a positive NICS value at the center of the cage. These two nanometer-sized gold fullerenes can be used as golden cages to accommodate other atoms or molecules for the purpose of studying fundamental chemistry because of their apparently dissimilar chemical characteristics, or they can be used as structural motifs to build highly stable core-shell nanoclusters or novel cluster-assembled materials.

Original languageEnglish (US)
Pages (from-to)3698-3699
Number of pages2
JournalJournal of the American Chemical Society
Volume127
Issue number11
DOIs
StatePublished - Mar 23 2005

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Fullerenes
Gold
Atoms
Nanoclusters
Density functional theory
Molecules
Geometry

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Au42 : An alternative icosahedral golden fullerene cage. / Gao, Yi; Zeng, Xiao C.

In: Journal of the American Chemical Society, Vol. 127, No. 11, 23.03.2005, p. 3698-3699.

Research output: Contribution to journalArticle

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