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

Research output: Contribution to journalArticle

Abstract

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.

Details

Authors
Organisations
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
Volume119
Issue number9
StatePublished - 2017 Aug 31
Peer-reviewedYes