Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface

Lei Li, Hui Li, Xiao Cheng Zeng

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Au18 is a unique gold cluster in that, in the gas phase, two distinct isomers, namely, golden hollow-cage and golden pyramid, can coexist (ACS Nano, 2009, 3, 1225). We perform a Born-Oppenheimer molecular dynamics (BOMD) simulation to confirm the structural stability of the two isomers at ambient temperature. Most importantly, we study the possible structure conversion between the two isomers when they are soft-landed onto a rutile TiO2(110) surface. Our BOMD simulation indicates that the Au18 cluster can undergo a transition from pyramidal to a hollow-cage structure during soft landing onto the rutile TiO2(110) surface at ambient temperature, suggesting the high selectivity of the hollow-cage structure over the pyramidal structure in realistic soft-landing experiments.

Original languageEnglish (US)
Pages (from-to)9535-9538
Number of pages4
JournalChemical Communications
Volume51
Issue number46
DOIs
StatePublished - Jun 11 2015

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Landing
Isomers
Molecular dynamics
Computer simulation
Gold
Gases
Temperature
Experiments
titanium dioxide

ASJC Scopus subject areas

  • Catalysis
  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Chemistry(all)
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Materials Chemistry

Cite this

Structure transition of Au18 from pyramidal to a hollow-cage during soft-landing onto a TiO2(110) surface. / Li, Lei; Li, Hui; Zeng, Xiao Cheng.

In: Chemical Communications, Vol. 51, No. 46, 11.06.2015, p. 9535-9538.

Research output: Contribution to journalArticle

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