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

Identifieur interne : 001455 ( Main/Repository ); précédent : 001454; suivant : 001456

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

Auteurs : RBID : Pascal:12-0087746

Descripteurs français

Pascal (Inist)
- Structure surface, Méthode fonctionnelle densité, LEED, Indium, In.

English descriptors

KwdEn :
- Density functional method, Indium, LEED, Surface structure.

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 0 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-]²⁴₁₂[In³⁺]⁴⁸⁺₁₆[O^2-]^24-₁₂} 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.

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O<sub>3</sub>
(111) (1×1) determined by density functional theory calculations and low energy electron diffraction</title>
<author><name sortKey="Pussi, K" uniqKey="Pussi K">K. Pussi</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Mathematics and Physics, Lappeenranta University of Technology</s1>
<s2>53581 Lappeenranta</s2>
<s3>FIN</s3>
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<sZ>2 aut.</sZ>
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<country>Finlande</country>
<wicri:noRegion>53581 Lappeenranta</wicri:noRegion>
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<author><name sortKey="Matilainen, A" uniqKey="Matilainen A">A. Matilainen</name>
<affiliation wicri:level="1"><inist:fA14 i1="01"><s1>Department of Mathematics and Physics, Lappeenranta University of Technology</s1>
<s2>53581 Lappeenranta</s2>
<s3>FIN</s3>
<sZ>1 aut.</sZ>
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<country>Finlande</country>
<wicri:noRegion>53581 Lappeenranta</wicri:noRegion>
</affiliation>
</author>
<author><name sortKey="Dhanak, V R" uniqKey="Dhanak V">V. R. Dhanak</name>
<affiliation wicri:level="1"><inist:fA14 i1="03"><s1>Department of Physics, University of Liverpool</s1>
<s2>Liverpool L69 3BX</s2>
<s3>GBR</s3>
<sZ>3 aut.</sZ>
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<country>Royaume-Uni</country>
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<author><name sortKey="Walsh, A" uniqKey="Walsh A">A. Walsh</name>
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<author><name sortKey="Zhang, K H L" uniqKey="Zhang K">K. H. L. Zhang</name>
<affiliation wicri:level="4"><inist:fA14 i1="02"><s1>Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road</s1>
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<s3>GBR</s3>
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<front><div type="abstract" xml:lang="en">The surface structure of In<sub>2</sub>
O<sub>3</sub>
(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 0 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<sup>2-</sup>
]<sup>24</sup>
<sub>12</sub>
[In<sup>3+</sup>
]<sup>48+</sup>
<sub>16</sub>
[O<sup>2-</sup>
]<sup>24-</sup>
<sub>12</sub>
} 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.</div>
</front>
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O<sub>3</sub>
(111) (1×1) determined by density functional theory calculations and low energy electron diffraction</s1>
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<sZ>1 aut.</sZ>
<sZ>2 aut.</sZ>
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<fA14 i1="02"><s1>Department of Chemistry, University of Oxford, Inorganic Chemistry Laboratory, South Parks Road</s1>
<s2>Oxford OX1 3QR</s2>
<s3>GBR</s3>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
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<fA14 i1="03"><s1>Department of Physics, University of Liverpool</s1>
<s2>Liverpool L69 3BX</s2>
<s3>GBR</s3>
<sZ>3 aut.</sZ>
</fA14>
<fA14 i1="04"><s1>Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down</s1>
<s2>Bath BA2 7AY</s2>
<s3>GBR</s3>
<sZ>4 aut.</sZ>
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<fC01 i1="01" l="ENG"><s0>The surface structure of In<sub>2</sub>
O<sub>3</sub>
(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 0 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<sup>2-</sup>
]<sup>24</sup>
<sub>12</sub>
[In<sup>3+</sup>
]<sup>48+</sup>
<sub>16</sub>
[O<sup>2-</sup>
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<sub>12</sub>
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<s5>01</s5>
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<s5>04</s5>
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<s5>32</s5>
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Surface structure of In2O3(111) (1×1) determined by density functional theory calculations and low energy electron diffraction

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

Descripteurs français

English descriptors

Abstract

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Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

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