Surface structure of In2O3(111) (1 × 1) determined by density functional theory calculations and low energy electron diffraction

K. Pussi, A. Matilainen, V. R. Dhanak, A. Walsh, R. G. Egdell, K. H.L. Zhang

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The surface structure of In2O3(111) has been investigated by dynamical analysis of low energy electron diffraction data, in conjunction with first principles calculations using density functional theory. The experimental data set consisted of eight independent beams whose intensities were measured for incident energies in the range between 25 eV and 250 eV. In fitting the experimental data it was essential to treat the radii of In and O spheres as variable parameters: following this procedure a final Pendry R factor of 0.31 was obtained. The LEED results are compatible with the calculations and both analyses suggest that the surface structure involves only small vertical relaxations in the outermost of the {[O2-]12 24-[In3+]1648+[O2-] 1224-} quadrupolar units that define the (111) surface. The ab initio slab calculations also confirm that lateral relaxations not considered in fitting the experimental data are of very minor importance.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalSurface Science
Issue number1-2
StatePublished - Jan 2012

Bibliographical note

Funding Information:
K.P. and A.M. would like to thank Academy of Finland for funding and CSC IT Center for Sciences Ltd. for provision of computational resources. K.H.L.Z. is grateful to the University of Oxford for the award of a Clarendon Scholarship. The Oxford Oxide MBE project was funded by EPSRC grant GR/94148 . The work of A.W. has been supported by membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC grant EP/F067496 .


  • Density functional calculations
  • Indium oxide
  • Low energy electron diffraction
  • Surface structure


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