Structure of small Aun, Agn, and Cun clusters (n=2-4) on rutile TiO2(110): A density functional theory study

Devina Pillay, Gyeong S. Hwang

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32 Scopus citations

Abstract

We examine the structure of small Aun, Agn, and Cun (n=2-4) clusters on rutile TiO2(110) surfaces using density functional theory calculations. Based on the comparison of supported and gas-phase clusters, we also discuss the effect of the cluster-substrate interaction on the atomic structure of small Au, Ag, and Cu clusters grown on TiO2(110).

Original languageEnglish
Pages (from-to)129-133
Number of pages5
JournalJournal of Molecular Structure: THEOCHEM
Volume771
Issue number1-3
DOIs
StatePublished - 12 Oct 2006

Bibliographical note

Funding Information:
The authors acknowledge the Welch Foundation (Grant no. F-1535) for their financial support of this work. All our calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.

Keywords

  • Density functional theory calculations
  • copper
  • gold
  • growth
  • metal
  • metal-oxide
  • silver
  • titantium dioxide

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