Why the case for clean surfaces does not hold water: Structure and morphology of hydroxylated nickel oxide (1 1 1)

J. Ciston*, A. Subramanian, D. M. Kienzle, L. D. Marks

*Corresponding author for this work

Research output: Contribution to journalArticle

30 Scopus citations

Abstract

We report an experimental and theoretical analysis of the √3 × √3-R30° and 2 × 2 reconstructions on the NiO (1 1 1) surface combining transmission electron microscopy, X-ray photoelectron spectroscopy, and reasonably accurate density functional calculations using the meta-GGA hybrid functional TPSSh. While the main focus here is on the surface structure, we also observe an unusual step morphology with terraces containing only even numbers of unit cells during annealing of the surfaces. The experimental data clearly shows that the surfaces contain significant coverage of hydroxyl terminations, and the surface structures are essentially the same as those reported on the MgO (1 1 1) surface implying an identical kinetically-limited water-driven structural transition pathway. The octapole structure can therefore be all but ruled out for single crystals of NiO annealed in or transported through humid air. The theoretical analysis indicates, as expected, that simple density functional theory methods for such strongly-correlated oxide surfaces are marginal, while better consideration of the metal d-electrons has a large effect although it is still not perfect.

Original languageEnglish (US)
Pages (from-to)155-164
Number of pages10
JournalSurface Science
Volume604
Issue number2
DOIs
StatePublished - Jan 15 2010

Keywords

  • Density functional calculations
  • Hydroxylation
  • Nickel oxide
  • Surface structure kinetics
  • Transmission high-energy electron diffraction

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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