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Influence of Impurities on the Oxygen Adsorption on the Ti5Si3(0001) Surface

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Abstract

The influence of simple and transition metal impurities, as well as interstitial impurities (B, C, and N), on the oxygen adsorption on the Ti5Si3 titanium silicide surface has been studied using the of projector augmented wave method within the electron density functional theory. It has been shown that titanium-substituting impurities belonging to the latter halves of the 3d–5d periods cause most significant changes in the adsorption energy. In addition, simple metals and interstitial impurities reduce the oxygen–surface interaction. By analyzing local electron densities of states, charge density difference distribution, charge transfer, and the overlap population of oxygen bonds to nearest-neighbor atoms, we have revealed special aspects of impurity influence on chemical bonding between the titanium silicide surface and oxygen. Factors responsible for an increase/decrease in the adsorption energy of oxygen on the doped surface are discussed. A correlation between the change in adsorption energy and the electronegativity of impurities has been found.

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ACKNOWLEDGMENTS

Numerical computation was carried out on a SKIF Cyberia supercomputer at the National Research Tomsk State University.

Funding

This study was supported by the Russian Science Foundation (grant no. 22-23-00078).

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Authors and Affiliations

  1. Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, 634055, Tomsk, Russia

    A. V. Bakulin, L. S. Chumakova & S. E. Kulkova

  2. National Research Tomsk State University, 634050, Tomsk, Russia

    S. E. Kulkova

Authors
  1. A. V. Bakulin
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  2. L. S. Chumakova
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  3. S. E. Kulkova
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Corresponding author

Correspondence to A. V. Bakulin.

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The authors declare that they have no conflicts of interest.

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Translated by V. Isaakyan

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Bakulin, A.V., Chumakova, L.S. & Kulkova, S.E. Influence of Impurities on the Oxygen Adsorption on the Ti5Si3(0001) Surface. J. Exp. Theor. Phys. 136, 711–719 (2023). https://doi.org/10.1134/S1063776123060018

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  • DOI: https://doi.org/10.1134/S1063776123060018

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