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Geometry of {001} Surfaces of Spinel (MgAl2O4): First-Principles Simulations and Experimental Measurements

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The geometry of {001} surfaces of spinel (MgAl2O4) was investigated by first-principles simulations within density-functional theory (DFT). The calculations show that the structure relaxation or reconstruction occurs for a depth of about 0.5 nm. The (001)-Mg surface shows moderate relaxations and the (001)-Al surface shows reconstruction: a new surface was formed with half of the subsurface oxygen atoms moved to the top. The surface energy was calculated to be about 1.7 J/m2 for the relaxed (001)-Mg surface and about 3.0 J/m2 for the relaxed (001)-Al surface.

The chemical composition of a freshly fractured (001) surface of a spinel single crystal was measured using Low Energy Ion Scattering. The measured Al/Mg ratio indicates that the (001)-Mg surface is more stable, in good agreement with the calculations.
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Document Type: Research Article

Affiliations: 1: Laboratory of Materials and Interface Chemistry, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands 2: Electronic Structure of Materials, Research Institute for Materials, Faculty of Sciences, 6525 ED, Nijmegen, The Netherlands 3: Calipso BV and Department of Applied Physics, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands

Publication date: 2005-06-01

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