Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom
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....
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2025-05-01
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| author | Ramazan T. Magkoev 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 Tamerlan T. Magkoev Ramazan A. Khekilaev Oleg G. Ashkhotov |
| author_facet | Ramazan T. Magkoev 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 Tamerlan T. Magkoev Ramazan A. Khekilaev Oleg G. Ashkhotov |
| author_sort | Ramazan T. Magkoev |
| collection | DOAJ |
| description | 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-Al<sub>2</sub>O<sub>3</sub>(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-Al<sub>2</sub>O<sub>3</sub>(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-Al<sub>2</sub>O<sub>3</sub>(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. |
| format | Article |
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| language | English |
| publishDate | 2025-05-01 |
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| spelling | doaj-art-75dd4e09b89b4c7c885f68087e67fb952025-08-20T02:32:56ZengMDPI AGNanomaterials2079-49912025-05-01151180410.3390/nano15110804Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single AtomRamazan T. Magkoev0Yong Men1Reza Behjatmanesh-Ardakani2Mohammadreza Elahifard3Ivan V. Silaev4Aleksandr P. Bliev5Nelli E. Pukhaeva6Anatolij M. Turiev7Vladislav B. Zaalishvili8Aleksandr A. Takaev9Tamerlan T. Magkoev10Ramazan A. Khekilaev11Oleg G. Ashkhotov12Department of Physical Electronics, Herzen State Pedagogical University of Russia, 48 Moika Embankment, 191186 St. Petersburg, RussiaSchool of Chemistry and Chemical Engineering, Shanghai University of Engineering Science, Shanghai 201620, ChinaDepartment of Chemical Engineering, Faculty of Engineering, Ardakan University, Ardakan P.O. Box 184, IranDivision of Atmospheric Sciences, Desert Research Institute, Reno, NV 89512, USALaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaGeophysical Institute—The Affiliate of Vladikavkaz Scientific Centre of the Russian Academy of Sciences, Markova 93a, 362002 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaLaboratory of Physics of Adsorption Phenomena, Department of Condensed Matter Physics, North Ossetian State University, Vatutina 44-46, 362025 Vladikavkaz, RussiaInstitute of Informatics, Electronics and Robotics, Kabardino-Balkarian State University, Chernyshevskogo 173, 360004 Nal’chik, RussiaTo 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-Al<sub>2</sub>O<sub>3</sub>(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-Al<sub>2</sub>O<sub>3</sub>(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-Al<sub>2</sub>O<sub>3</sub>(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.https://www.mdpi.com/2079-4991/15/11/804adsorptionthin filmsoxide-supported metal particlesaluminum oxideironsurface-sensitive techniques |
| spellingShingle | Ramazan T. Magkoev 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 Tamerlan T. Magkoev Ramazan A. Khekilaev Oleg G. Ashkhotov Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom Nanomaterials adsorption thin films oxide-supported metal particles aluminum oxide iron surface-sensitive techniques |
| title | Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom |
| title_full | Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom |
| title_fullStr | Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom |
| title_full_unstemmed | Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom |
| title_short | Combined Experimental and DFT Study of Alumina (α-Al<sub>2</sub>O<sub>3</sub>(0001))-Supported Fe Atoms in the Limit of a Single Atom |
| title_sort | combined experimental and dft study of alumina α al sub 2 sub o sub 3 sub 0001 supported fe atoms in the limit of a single atom |
| topic | adsorption thin films oxide-supported metal particles aluminum oxide iron surface-sensitive techniques |
| url | https://www.mdpi.com/2079-4991/15/11/804 |
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