Water adsorption on SrTiO 3(001): I. Experimental and simulated STM

A. E. Becerra-Toledo*, M. R. Castell, L. D. Marks

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


Density functional theory-based simulations of scanning tunneling micrographs were used for comparison to published experimental images of reconstructed SrTiO 3(001) surfaces. It was found that the addition of dissociatively adsorbed H 2O to the presently accepted structural solution of the 2 × 1 reconstruction is more consistent with the experimental data. A proposed model for the c(4 × 4) reconstruction, based on the hydrated 2 × 1 structure, agrees well with experiment and is consistent with a formation process consisting of the simple dehydration of a wet 2 × 1 structure.

Original languageEnglish (US)
Pages (from-to)762-765
Number of pages4
JournalSurface Science
Issue number7-8
StatePublished - Apr 1 2012


  • Density functional theory
  • Scanning tunneling microscopy
  • Simulation
  • Strontium titanate
  • Surface reconstruction
  • Water adsorption

ASJC Scopus subject areas

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

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