Composition, structure, and stability of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">RuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mn/><mml:mo>(</mml:mo><mml:mn>110</mml:mn><mml:mo>)</mml:mo><mml:mn/></mml:math>as a function of oxygen pressure

Reuter, Karsten; Scheffler, Matthias

doi:10.1103/physrevb.65.035406

Public

Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure

Published in Physical review. B, Condensed matter • Dec 19, 2001

Authors:

Karsten Reuter

Matthias Scheffler

Abstract

Using density-functional theory we calculate the Gibbs free energy to determine the lowest-energy structure of a ${\mathrm{RuO}}_{2}(110)$ surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric termination is only found to be favorable at low o...

Subject

Stoichiometry

Gibbs free energy

Rutile

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