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

Description: 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).
Date: March 6, 2000
Creator: Jennison, Dwight R. & Bogicevic, Alexander
Partner: UNT Libraries Government Documents Department

Nature, strength, and consequences of indirect adsorbate interactions on metals

Description: Atoms and molecules adsorbed on metals affect each other even over considerable distances. In a tour-de-force of density-functional methods, the authors establish the nature and strength of such indirect interactions, and explain for what adsorbate systems they can critically affect important materials properties. These perceptions are verified in kinetic Monte Carlo simulations of epitaxial growth, and help rationalize a cascade of recent experimental reports on anomalously low diffusion prefactors. The authors focus their study on two metal systems: Al/Al(111) and Cu/Cu(111).
Date: February 14, 2000
Creator: BOGICEVIC,ALEXANDER; OVESSON,S.; HYLDGAARD,P.; LUNDQVIST,B.I. & JENNISON,DWIGHT R.
Partner: UNT Libraries Government Documents Department

Oxygen-Induced Restructuring of Rutile TiO(2)(110): Formation Mechanism, Atomic Models, and Influence on Surface Chemistry

Description: The rutile TiO{sub 2} (110) (1x1) surface is considered the prototypical ''well-defined'' system in the surface science of metal oxides. Its popularity results partly from two experimental advantages: bulk-reduced single crystals do not exhibit charging, and stoichiometric surfaces--as judged by electron spectroscopes--can be prepared reproducibly by sputtering and annealing in oxygen. We present results that show that this commonly-applied preparation procedure may result in a surface structure that is by far more complex than generally anticipated. Flat, (1x1) terminated surfaces are obtained by sputtering and annealing in ultrahigh vacuum. When re-annealed in oxygen at moderate temperatures (470 K to 660 K), irregular networks of partially-connected, pseudohexagonal rosettes (6.5 x 6 {angstrom} wide), one-unit cell wide strands, and small ({approximately} tens of {angstrom}) (1x1) islands appear. This new surface phase is formed through reaction of oxygen gas with interstitial Ti from the reduced bulk. Because it consists of an incomplete, kinetically-limited (1x1) layer, this phenomenon has been termed restructuring. We report a combined experimental and theoretical study that systematically explores this restructuring process. The influence of several parameters (annealing time, temperature, pressure, sample history, gas) on the surface morphology is investigated using STM. The surface coverage of the added phase as well as the kinetics of the restructuring process are quantified by LEIS and SSIMS measurements in combination with annealing in {sup 18}O-enriched gas. Atomic models of the essential structural elements are presented and are shown to be stable with first-principles density functional calculations. The effect of oxygen-induced restructuring on surface chemistry and its importance for TiO{sub 2} and other bulk-reduced oxide materials is briefly discussed.
Date: July 7, 1999
Creator: Li, Min; Hebenstreit, Wilhelm; Diebold, Ulrike; Henderson, Michael A. & Jennison, Dwight R.
Partner: UNT Libraries Government Documents Department

Cu interactions with {alpha}-Al{sub 2}O{sub 3}(0001): Effects of surface hydroxyl groups vs. dehydroxylation by Ar ion sputtering

Description: XPS studies and first principles calculations compare Cu adsorption on heavily hydroxylated sapphire (0001) with a dehydroxylated surface produced by Ar{sup +} sputtering followed by annealing in O{sub 2}. Annealing a cleaned sapphire sample with an O{sub 2} partial pressure of {approximately}5 x 10{sup {minus}6} Torr removes most contaminants, but leaves a surface with {approximately}0.4ML carbon and {approximately}0.4ML OH. Subsequent light (6 min.) Ar ion sputtering at 1 KeV reduces the carbon to undetectable levels but does not dehydroxylate the surface. Further sputtering at higher Ar ion excitation energies (>2 KeV) partially dehydroxylates the surface, while 5 KeV Ar ion sputtering creates oxygen vacancies in the surface region. Further annealing in O{sub 2} repairs the oxygen vacancies in the top layers but those beneath the surface remain. Deposition of Cu on the hydroxylated surface at 300 K results in a maximum Cu(I) coverage of {approximately}0.35 ML, in agreement with theoretical predictions.
Date: February 8, 2000
Creator: NIU,C.; SHEPHERD,K.; MARTINI,D.; KELBER,J.A.; JENNISON,DWIGHT R. & BOGICEVIC,ALEXANDER
Partner: UNT Libraries Government Documents Department