Structure of the SnO2 (110)- (4×1) Surface

Research output: Contribution to journalArticle


Using surface x-ray diffraction (SXRD), quantitative low-energy electron diffraction (LEED), and density-functional theory (DFT) calculations, we have determined the structure of the (4×1) reconstruction formed by sputtering and annealing of the SnO2(110) surface. We find that the reconstruction consists of an ordered arrangement of Sn3O3 clusters bound atop the bulk-terminated SnO2(110) surface. The model was found by application of a DFT-based evolutionary algorithm with surface compositions based on SXRD, and shows excellent agreement with LEED and with previously published scanning tunneling microscopy measurements. The model proposed previously consisting of in-plane oxygen vacancies is thus shown to be incorrect, and our result suggests instead that Sn(II) species in interstitial positions are the more relevant features of reduced SnO2(110) surfaces.


  • Lindsay R. Merte
  • Mathias S. Jørgensen
  • Katariina Pussi
  • Johan Gustafson
  • Mikhail Shipilin
  • Andreas Schaefer
  • Chu Zhang
  • Jonathan Rawle
  • Chris Nicklin
  • Geoff Thornton
  • Robert Lindsay
  • Bjørk Hammer
  • Edvin Lundgren
External organisations
  • Aarhus University
  • Lappeenranta University of Technology
  • University College London
  • University of Manchester
  • Diamond Light Source
Research areas and keywords

Subject classification (UKÄ) – MANDATORY

  • Condensed Matter Physics
Original languageEnglish
Article number096102
JournalPhysical Review Letters
Issue number9
StatePublished - 2017 Aug 31
Publication categoryResearch