Adsorption of an Au atom and dimer on a thin Al 2 O 3 /NiAl(100) film: Dependence on the thickness of the Al 2 O 3 film

Ching Lun Hsia, Jeng Han Wang, Meng Fan Luo

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Abstract

With calculations based on density-functional theory (DFT) we investigated the adsorption of a single Au atom and a dimer on thin Al 2 O 3 (001) films supported on NiAl(100). The interaction of the Au adsorbates with the surface was shown to depend on the thickness of the film. The adsorption energy for an Au atom on Al 2 O 3 (001)/NiAl(100) of film thickness ≤four atomic layers was significantly enhanced - over three times that on a bulk Al 2 O 3 (001) surface, and accompanied with a shortened Au-oxide bond and an uplifted Au-binding Al. The strong Au-surface interaction involved a decreased work function of Al 2 O 3 (001)/NiAl(100) and consequently drove charge to transfer from the substrate to the adsorbed Au atom; the charge was transferred from NiAl, through alumina, on monolayer Al 2 O 3 (001)/NiAl(100), but directly from alumina on thicker layers. For an Au dimer, both upright (end-on) and flat-lying (side-on) geometries existed. The flat-lying dimer was preferred on mono- and tri-layer alumina films, having a greater adsorption energy but a weakened Au-Au bond, whereas the upright geometry prevailed for films of other thickness, having a weaker adsorption energy and being less charged, similar to that on a bulk Al 2 O 3 (001) surface. The results imply an opportunity to control the properties and morphologies of metal clusters supported on an oxide film by tuning its thickness.

Original languageEnglish
Pages (from-to)2642-2652
Number of pages11
JournalRSC Advances
Volume8
Issue number5
DOIs
Publication statusPublished - 2018 Jan 1

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Dimers
Aluminum Oxide
Adsorption
Atoms
Alumina
Geometry
Adsorbates
Oxides
Oxide films
Density functional theory
Film thickness
Monolayers
Tuning
Metals
Substrates

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Cite this

Adsorption of an Au atom and dimer on a thin Al 2 O 3 /NiAl(100) film : Dependence on the thickness of the Al 2 O 3 film. / Hsia, Ching Lun; Wang, Jeng Han; Luo, Meng Fan.

In: RSC Advances, Vol. 8, No. 5, 01.01.2018, p. 2642-2652.

Research output: Contribution to journalArticle

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