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Ab initio lattice dynamics and thermodynamics of RuO2(110) surfaces

Klaus-Peter Bohnen, Rolf Heid, and Omar de la Peña Seaman
Phys. Rev. B 81, 081405(R) – Published 9 February 2010; Erratum Phys. Rev. B 81, 209902 (2010)

Abstract

Using ab initio density-functional perturbation theory the lattice dynamics of the RuO2(110) O-bridge terminated surface has been extensively studied. Excellent agreement with high-resolution electron-energy-loss spectroscopy measurements was obtained. It was found that the (1×1) surface is unstable over a wide range of reciprocal-lattice vectors. This suggests that substrate and/or defect influence play a more important role for the stability of the (1×1) structure than thought so far, with important consequences for catalysis. A stable (1×2) reconstruction was found which allowed a reliable determination of the vibrational contribution to the surface-free energy. Comparing these results with estimates based on a very simple Einstein model the ab initio results can be reproduced only by assuming an ad hoc 50% decrease of the Einstein mode frequency at the surface. This clearly demonstrates the need for an ab initio treatment of the vibrational surface-free energy to obtain reliable phase diagrams for catalysis.

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  • Received 7 October 2009

DOI:https://doi.org/10.1103/PhysRevB.81.081405

©2010 American Physical Society

Erratum

Erratum: Ab initio lattice dynamics and thermodynamics of RuO2(110) surfaces [Phys. Rev. B 81, 081405(R) (2010)]

Klaus-Peter Bohnen, Rolf Heid, and Omar de la Peña Seaman
Phys. Rev. B 81, 209902 (2010)

Authors & Affiliations

Klaus-Peter Bohnen1,*, Rolf Heid1, and Omar de la Peña Seaman1,2

  • 1Forschungszentrum Karlsruhe, Institut für Festkörperphysik, P.O. Box 3640, D-76021 Karlsruhe, Germany
  • 2Department of Applied Physics, CINVESTAV-Mérida, A.P. 73 Cordemex Mérida, Yucatán 97310, Mexico

  • *klaus-peter.bohnen@ifp.fzk.de

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Issue

Vol. 81, Iss. 8 — 15 February 2010

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