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A Nonempirical Study of Oxygen Adsorption on the (011) In2O3 Surface

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Inorganic Materials Aims and scope

Abstract—

Using density-functional calculations, we demonstrate that adsorption of an oxygen molecule on the (011) indium oxide surface with a neutral oxygen vacancy is an activationless process. The stretching frequency of an adsorbed oxygen molecule is calculated for different stable geometries on the indium oxide surface. We simulate scanning tunneling microscopy images of the (011) indium oxide surface: for a stoichiometric surface and a surface with an oxygen vacancy.

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ACKNOWLEDGMENTS

We are grateful to our colleagues at the Joint Supercomputer Center, Russian Academy of Sciences, for providing us with necessary computational resources.

Funding

This work was supported by the Russian Federation Ministry of Science and Higher Education (state research target for the Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences: New Generation of Nanostructured Systems with Unique Functional Properties) and the Russian Foundation for Basic Research (grant nos. 19-37-90016 and 20-07-00158).

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Authors and Affiliations

  1. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, 119991, Moscow, Russia

    K. S. Kurmangaleev & L. I. Trakhtenberg

  2. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991, Moscow, Russia

    T. Yu. Mikhailova

  3. Moscow State University, 119991, Moscow, Russia

    L. I. Trakhtenberg

Authors
  1. K. S. Kurmangaleev
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  2. T. Yu. Mikhailova
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  3. L. I. Trakhtenberg
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Correspondence to K. S. Kurmangaleev.

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Kurmangaleev, K.S., Mikhailova, T.Y. & Trakhtenberg, L.I. A Nonempirical Study of Oxygen Adsorption on the (011) In2O3 Surface. Inorg Mater 58, 278–283 (2022). https://doi.org/10.1134/S0020168522030086

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