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We report that calculating the Gibbs free energy of the alpha-Al_2O_3 (0001)surfaces in equilibrium with a realistic environment containing both oxygen andhydrogen species is essential for obtaining theoretical predictions consistentwith experimental observations. Using density-functional theory we find thateven under conditions of high oxygen partial pressure, the metal terminatedsurface is surprisingly stable. An oxygen terminated alpha-Al_2O_3 (0001)surface becomes stable only if hydrogen is present on the surface. In addition,including hydrogen on the surface resolves discrepancies between previoustheoretical work and experimental results with respect to the magnitude anddirection of surface relaxations.

physical review letters

Effect of the Environment on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="italic">α</mml:mi><mml:mi>−</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi>Al</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi>O</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>(0001) Surface Structures

Effect of the Environment onα−Al2O3(0001) Surface Structures