Density functional study of oxygen on Cu(100) and Cu(110) surfaces

X. Duan, O. Warschkow, A. Soon, B. Delley, C. Stampfl

Research output: Contribution to journalArticle

96 Citations (Scopus)

Abstract

Using density-functional theory within the generalized gradient approximation, we investigate the interaction between atomic oxygen and Cu(100) and Cu(110) surfaces. We consider the adsorption of oxygen at various on-surface and subsurface sites of Cu(100) for coverages of 1/8 to 1 monolayers (ML). We find that oxygen at a coverage of 1/2 ML preferably binds to Cu(100) in a missing-row surface reconstruction, while oxygen adsorption on the nonreconstructed surface is preferred at 1/4 ML coverage consistent with experimental results. For Cu(110), we consider oxygen binding to both nonreconstructed and added-row reconstructions at various coverages. For coverages up to 1/2 ML coverage, the most stable configuration is predicted to be a p (2×1) missing-row structure. At higher oxygen exposures, a surface transition to a c (6×2) added strand configuration with 2/3 ML oxygen coverage occurs. Through surface Gibbs free energies, taking into account temperature and oxygen partial pressure, we construct (p,T) surface phase diagrams for O/Cu(100) and O/Cu(110). On both crystal faces, oxygenated surface structures are stable prior to bulk oxidation. We combine our results with equivalent (p,T) surface free energy data for the O/Cu(111) surface to predict the morphology of copper nanoparticles in an oxygen environment.

Original languageEnglish
Article number075430
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number7
DOIs
Publication statusPublished - 2010 Feb 23

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Oxygen
oxygen
Monolayers
Adsorption
Surface reconstruction
adsorption
Gibbs free energy
Surface structure
Partial pressure
configurations
Free energy
Phase diagrams
Density functional theory
Copper
strands
partial pressure
Nanoparticles
free energy
phase diagrams
Oxidation

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "Using density-functional theory within the generalized gradient approximation, we investigate the interaction between atomic oxygen and Cu(100) and Cu(110) surfaces. We consider the adsorption of oxygen at various on-surface and subsurface sites of Cu(100) for coverages of 1/8 to 1 monolayers (ML). We find that oxygen at a coverage of 1/2 ML preferably binds to Cu(100) in a missing-row surface reconstruction, while oxygen adsorption on the nonreconstructed surface is preferred at 1/4 ML coverage consistent with experimental results. For Cu(110), we consider oxygen binding to both nonreconstructed and added-row reconstructions at various coverages. For coverages up to 1/2 ML coverage, the most stable configuration is predicted to be a p (2×1) missing-row structure. At higher oxygen exposures, a surface transition to a c (6×2) added strand configuration with 2/3 ML oxygen coverage occurs. Through surface Gibbs free energies, taking into account temperature and oxygen partial pressure, we construct (p,T) surface phase diagrams for O/Cu(100) and O/Cu(110). On both crystal faces, oxygenated surface structures are stable prior to bulk oxidation. We combine our results with equivalent (p,T) surface free energy data for the O/Cu(111) surface to predict the morphology of copper nanoparticles in an oxygen environment.",
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Density functional study of oxygen on Cu(100) and Cu(110) surfaces. / Duan, X.; Warschkow, O.; Soon, A.; Delley, B.; Stampfl, C.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 81, No. 7, 075430, 23.02.2010.

Research output: Contribution to journalArticle

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AU - Stampfl, C.

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