Journal ArticleDOI
Atomic and electronic structure of the corundum ( alpha -alumina) (0001) surface.
T. J. Godin,John P. LaFemina +1 more
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Using a tight-binding, total-energy model, the atomic and electronic structure of the relaxed (1[times]1) corundum (0001) surface is predicted, showing a large, bond-length-conserving relaxation, which is allowed by the topology of the surface.Abstract:
Using a tight-binding, total-energy model, we predict the atomic and electronic structure of the relaxed (1\ifmmode\times\else\texttimes\fi{}1) corundum (0001) surface The surface shows a large, bond-length-conserving relaxation, which is allowed by the topology of the surface The relaxation is driven by a rehybridization of the surface Al atoms to ${\mathit{sp}}^{2}$, and an accompanying drop in the energy of occupied surface states, during the relaxation Displacements of surface atoms from bulk positions are as large as 07 \AA{}, and should be observable using a low-energy electron diffraction intensity analysis Full relaxed atomic positions are reported, as well as a wavelength-resolved surface band structure, including orbital characters of surface statesread more
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Polar oxide surfaces
TL;DR: In this article, the authors summarize the present understanding of polar oxide surfaces and examine fundamental issues regarding their stability, such as relaxation effects, change of covalency in the surface layers, partial filling of surface states and stoichiometry variations.
Journal ArticleDOI
Interaction of nanostructured metal overlayers with oxide surfaces
Qiang Fu,Thomas Wagner +1 more
TL;DR: In this paper, a review of metal-oxide interfaces at temperatures below 1000 ǫC is presented, with special emphasis on model systems like ultrathin metal overlayers or metal nanoclusters supported on well-defined oxide surfaces.
Journal ArticleDOI
Structure of the Hydrated α-Al2O3 (0001) Surface
Peter J. Eng,Thomas P. Trainor,Gordon E. Brown,Glenn A. Waychunas,Matthew Newville,Stephen R. Sutton,Mark L. Rivers +6 more
TL;DR: The physical and chemical properties of the hydrated α-Al2O3 (0001) surface are important for understanding the reactivity of natural and synthetic aluminum-containing oxides as mentioned in this paper.
Journal ArticleDOI
Mineral–water interfacial structures revealed by synchrotron X-ray scattering
Paul Fenter,Neil C. Sturchio +1 more
TL;DR: In this article, the authors describe the characteristics of synchrotron-based X-ray scattering techniques that make them uniquely powerful probes of mineral-water interfacial structures and discuss the new insights that have been derived from their application.
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Structure and reactivity of the hydrated hematite (0001) surface
Thomas P. Trainor,Anne M. Chaka,Peter J. Eng,Matthew Newville,Glenn A. Waychunas,Jeffrey G. Catalano,Gordon E. Brown +6 more
TL;DR: In this paper, the structure of the hydroxylated hematite surface was investigated using crystal truncation rod diffraction and density functional theory, and the combined experimental and theoretical results suggest that the surface is dominated by two hydroxym moieties, singly and doubly coordinated with Fe.