Ultrathin aluminum oxide films: Al-sublattice structure and the effect of substrate on ad-metal adhesion

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First principles density-functional slab calculations are used to study 5 {angstrom} (two O-layer) Al{sub 2}O{sub 3} films on Ru(0001) and Al(111). Using larger unit cells than in a recent study, it is found that the lowest energy stable film has an even mix of tetrahedral (t) and octahedral (o) site Al ions, and thus most closely resembles the {kappa}-phase of bulk alumina. Here, alternating zig-zag rows of t and o occur within the surface plane, resulting in a greater average lateral separation of the Al-ions than with pure t or o. A second structure with an even mix of t ... continued below

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18 p.

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Jennison, Dwight R. & Bogicevic, Alexander March 6, 2000.

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This article is part of the collection entitled: Office of Scientific & Technical Information Technical Reports and was provided by UNT Libraries Government Documents Department to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 12 times . More information about this article can be viewed below.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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First principles density-functional slab calculations are used to study 5 {angstrom} (two O-layer) Al{sub 2}O{sub 3} films on Ru(0001) and Al(111). Using larger unit cells than in a recent study, it is found that the lowest energy stable film has an even mix of tetrahedral (t) and octahedral (o) site Al ions, and thus most closely resembles the {kappa}-phase of bulk alumina. Here, alternating zig-zag rows of t and o occur within the surface plane, resulting in a greater average lateral separation of the Al-ions than with pure t or o. A second structure with an even mix of t and o has also been found, consisting of alternating stripes. These patterns mix easily, can exist in three equivalent directions on basal substrates, and can also be displaced laterally, suggesting a mechanism for a loss of long-range order in the Al-sublattice. While the latter would cause the film to appear amorphous in diffraction experiments, local coordination and film density are little affected. On a film supported by rigid Ru(0001), overlayers of Cu, Pd, and Pt bind similarly as on bulk truncated {alpha}-Al{sub 2}O{sub 3}(0001). However, when the film is supported by soft Al(111), the adhesion of Cu, Pd, and Pt metal overlayers is significantly increased: Oxide-surface Al atoms rise so only they contact the overlayer, while substrate Al metal atoms migrate into the oxide film. Thus the binding energy of metal overlayers is strongly substrate dependent, and these numbers for the above Pd-overlayer systems bracket a recent experimentally derived value for a film on NiAl(110).

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18 p.

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OSTI as DE00752065

Medium: P; Size: 18 pages

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  • Journal Name: Surface Science; Other Information: Submitted to Surface Science

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  • Report No.: SAND2000-0568J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 752065
  • Archival Resource Key: ark:/67531/metadc703396

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  • March 6, 2000

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  • Sept. 12, 2015, 6:31 a.m.

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  • April 7, 2017, 4:22 p.m.

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Jennison, Dwight R. & Bogicevic, Alexander. Ultrathin aluminum oxide films: Al-sublattice structure and the effect of substrate on ad-metal adhesion, article, March 6, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc703396/: accessed June 23, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.