Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory
The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 2–10) based on the use of density functional theory (DFT). The results are obtained using Both Generalized Gradient Approximation according to the scheme de...
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2023-06-01
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| Series: | East European Journal of Physics |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/eejp/article/view/21419 |
| _version_ | 1797813392269901824 |
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| author | Yamina Benkrima Djamel Belfennache Radhia Yekhlef Mohammed Elbar Soudani Abdelkader Souiga Yahia Achour |
| author_facet | Yamina Benkrima Djamel Belfennache Radhia Yekhlef Mohammed Elbar Soudani Abdelkader Souiga Yahia Achour |
| author_sort | Yamina Benkrima |
| collection | DOAJ |
| description |
The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 2–10) based on the use of density functional theory (DFT). The results are obtained using Both Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof (GGA-PBE). More stable structures obtained compared to other isomers have not been previously found. It is shown by the results calculated as the calculated fragmentation energy, and the second-order energy difference that Fen (n = 7,8,9) clusters are more stable than the other cluster sizes. The calculated magnetic properties of the most stable clusters display varying magnetic torque between values 3.00 μB and 3.35 μB, except for the Fe10 cluster, which takes the upper value 3.38 μB. These results are very important for experimental experts who are active in designing new nanocatalysis systems in the physical and chemical fields.
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| first_indexed | 2024-03-13T07:52:17Z |
| format | Article |
| id | doaj.art-a89ac4218ccb4e1f848c32b1a2e04a82 |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-03-13T07:52:17Z |
| publishDate | 2023-06-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-a89ac4218ccb4e1f848c32b1a2e04a822023-06-02T13:31:43ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392023-06-01210.26565/2312-4334-2023-2-14Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional TheoryYamina Benkrima0Djamel Belfennache1Radhia Yekhlef2Mohammed Elbar Soudani3Abdelkader Souiga4Yahia Achour5Ecole normale supérieure de Ouargla, Ouargla, AlgeriaResearch Center in Industrial Technologies CRTI, Cheraga, Algiers, AlgeriaResearch Center in Industrial Technologies CRTI, Cheraga, Algiers, AlgeriaLaboratory for the Development of New and Renewable Energies in Arid and Saharan Zones, Faculty of Mathematics and Materials Science, Kasdi Merbah Ouargla University, Ouargla, AlgeriaEcole normale supérieure de Ouargla, Ouargla, AlgeriaLaboratoire de Physique Des Matériaux (LPM), Université Amar Telidji de Laghouat, Laghouat, Algeria; Ecole Normale Supérieure de Laghouat, Laghoat, Algeria The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 2–10) based on the use of density functional theory (DFT). The results are obtained using Both Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof (GGA-PBE). More stable structures obtained compared to other isomers have not been previously found. It is shown by the results calculated as the calculated fragmentation energy, and the second-order energy difference that Fen (n = 7,8,9) clusters are more stable than the other cluster sizes. The calculated magnetic properties of the most stable clusters display varying magnetic torque between values 3.00 μB and 3.35 μB, except for the Fe10 cluster, which takes the upper value 3.38 μB. These results are very important for experimental experts who are active in designing new nanocatalysis systems in the physical and chemical fields. https://periodicals.karazin.ua/eejp/article/view/21419Iron clustersRelative stabilitiesDensity functional theory DFTBinding energiesMagnetic properties |
| spellingShingle | Yamina Benkrima Djamel Belfennache Radhia Yekhlef Mohammed Elbar Soudani Abdelkader Souiga Yahia Achour Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory East European Journal of Physics Iron clusters Relative stabilities Density functional theory DFT Binding energies Magnetic properties |
| title | Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory |
| title_full | Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory |
| title_fullStr | Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory |
| title_full_unstemmed | Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory |
| title_short | Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory |
| title_sort | physicochemical characteristics for fen n 2 10 cluster by density functional theory |
| topic | Iron clusters Relative stabilities Density functional theory DFT Binding energies Magnetic properties |
| url | https://periodicals.karazin.ua/eejp/article/view/21419 |
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