Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction

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

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Abstract

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 {[O 2-]12 24-[In 3+]16 48+[O 2-]12 24-} 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
Volume606
Issue number1-2
DOIs
Publication statusPublished - Jan 2012

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Low energy electron diffraction
Surface structure
Density functional theory
electron diffraction
density functional theory
R Factors
energy
slabs
radii

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Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. / Pussi, K; Matilainen, A; Dhanak, V R; Walsh, Aron; Egdell, R G; Zhang, K H L.

In: Surface Science, Vol. 606, No. 1-2, 01.2012, p. 1-6.

Research output: Contribution to journalArticle

Pussi, K ; Matilainen, A ; Dhanak, V R ; Walsh, Aron ; Egdell, R G ; Zhang, K H L. / Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. In: Surface Science. 2012 ; Vol. 606, No. 1-2. pp. 1-6.
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