Combined Experimental and DFT Study of Alumina (α-Al2O3(0001))-Supported Fe Atoms in the Limit of a Single Atom

Magkoev, Ramazan T.; Men, Yong; Behjatmanesh-Ardakani, Reza; Elahifard, Mohammadreza; Silaev, Ivan V.; Bliev, Aleksandr P.; Pukhaeva, Nelli E.; Turiev, Anatolij M.; Zaalishvili, Vladislav B.; Takaev, Aleksandr A.; Magkoev, Tamerlan T.; Khekilaev, Ramazan A.; Ashkhotov, Oleg G.

doi:10.3390/nano15110804

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Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom

by

Ramazan T. Magkoev

^1,2,

Yong Men

^3,*,

Reza Behjatmanesh-Ardakani

⁴

,

Mohammadreza Elahifard

⁵,

Ivan V. Silaev

²,

Aleksandr P. Bliev

²,

Nelli E. Pukhaeva

²,

Anatolij M. Turiev

²,

Vladislav B. Zaalishvili

⁶,

Aleksandr A. Takaev

²,

Tamerlan T. Magkoev

^2,6,*

,

Ramazan A. Khekilaev

² and

Oleg G. Ashkhotov

⁷

¹

Department of Physical Electronics, Herzen State Pedagogical University of Russia, 48 Moika Embankment, 191186 St. Petersburg, Russia

²

Laboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, Russia

³

School of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, China

⁴

Department of Chemical Engineering, Faculty of Engineering, Ardakan University, Ardakan P.O. Box 184, Iran

⁵

Division of Atmospheric Sciences, Desert Research Institute, Reno, NV 89512, USA

⁶

Geophysical Institute—The Affiliate of Vladikavkaz Scientific Centre of the Russian Academy of Sciences, Markova 93a, 362002 Vladikavkaz, Russia

⁷

Institute of Informatics, Electronics and Robotics, Kabardino-Balkarian State University, Chernyshevskogo 173, 360004 Nal’chik, Russia

^*

Authors to whom correspondence should be addressed.

Nanomaterials 2025, 15(11), 804; https://doi.org/10.3390/nano15110804 (registering DOI)

Submission received: 17 April 2025 / Revised: 16 May 2025 / Accepted: 22 May 2025 / Published: 27 May 2025

(This article belongs to the Section Physical Chemistry at Nanoscale)

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Abstract

To probe the properties of single atoms is a challenging task, especially from the experimental standpoint, due to sensitivity limits. Nevertheless, it is sometimes possible to achieve this by making corresponding choices and adjustments to the experimental technique and sample under investigation. In the present case, the absolute value of the electronic charge the Fe atoms acquire when they are adsorbed on the surface of aluminum oxide α-Al₂O₃(0001) was measured by a set of surface-sensitive techniques: low-energy ion scattering (LEIS), Auger electron spectroscopy (AES), low-energy electron diffraction (LEED), and work function (WF) measurements, in combination with density functional theory (DFT) calculations. The main focus was the submonolayer coverage of Fe atoms in situ deposited on the well-ordered stoichiometric α-Al₂O₃(0001) 7 nm thick film formed on a Mo(110) crystal face. An analysis of the evolution of the Fe LVV Auger triplet upon variation of the Fe coverage shows that there is electronic charge transfer from Fe to alumina and that its value gradually decreases as the Fe coverage grows. The same trend is also predicted by the DFT results. Extrapolation of the experimental Fe charge value versus coverage plot yields an estimated value of a single Fe atom adsorbed on α-Al₂O₃(0001) of 0.98e (electron charge units), which is in reasonable agreement with the calculated value (+1.15e). The knowledge of this value and the possibility of its adjustment may be important points for the development and tuning of modern sub-nanometer-scale technologies of diverse applied relevance and can contribute to a more complete justification and selection of the corresponding theoretical models.

Keywords: adsorption; thin films; oxide-supported metal particles; aluminum oxide; iron; surface-sensitive techniques

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MDPI and ACS Style

Magkoev, R.T.; Men, Y.; Behjatmanesh-Ardakani, R.; Elahifard, M.; Silaev, I.V.; Bliev, A.P.; Pukhaeva, N.E.; Turiev, A.M.; Zaalishvili, V.B.; Takaev, A.A.; et al. Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom. Nanomaterials 2025, 15, 804. https://doi.org/10.3390/nano15110804

AMA Style

Magkoev RT, Men Y, Behjatmanesh-Ardakani R, Elahifard M, Silaev IV, Bliev AP, Pukhaeva NE, Turiev AM, Zaalishvili VB, Takaev AA, et al. Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom. Nanomaterials. 2025; 15(11):804. https://doi.org/10.3390/nano15110804

Chicago/Turabian Style

Magkoev, Ramazan T., Yong Men, Reza Behjatmanesh-Ardakani, Mohammadreza Elahifard, Ivan V. Silaev, Aleksandr P. Bliev, Nelli E. Pukhaeva, Anatolij M. Turiev, Vladislav B. Zaalishvili, Aleksandr A. Takaev, and et al. 2025. "Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom" Nanomaterials 15, no. 11: 804. https://doi.org/10.3390/nano15110804

APA Style

Magkoev, R. T., Men, Y., Behjatmanesh-Ardakani, R., Elahifard, M., Silaev, I. V., Bliev, A. P., Pukhaeva, N. E., Turiev, A. M., Zaalishvili, V. B., Takaev, A. A., Magkoev, T. T., Khekilaev, R. A., & Ashkhotov, O. G. (2025). Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom. Nanomaterials, 15(11), 804. https://doi.org/10.3390/nano15110804

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Combined Experimental and DFT Study of Alumina (α-Al₂O₃(0001))-Supported Fe Atoms in the Limit of a Single Atom

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