Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory

  • Yamina Benkrima Ecole normale supérieure de Ouargla, Ouargla, Algeria
  • Djamel Belfennache Research Center in Industrial Technologies CRTI, Cheraga, Algiers, Algeria
  • Radhia Yekhlef Research Center in Industrial Technologies CRTI, Cheraga, Algiers, Algeria
  • Mohammed Elbar Soudani Laboratory for the Development of New and Renewable Energies in Arid and Saharan Zones, Faculty of Mathematics and Materials Science, Kasdi Merbah Ouargla University, Ouargla, Algeria
  • Abdelkader Souiga Ecole normale supérieure de Ouargla, Ouargla, Algeria
  • Yahia Achour Laboratoire de Physique Des Matériaux (LPM), Université Amar Telidji de Laghouat, Laghouat, Algeria; Ecole Normale Supérieure de Laghouat, Laghoat, Algeria
Keywords: Iron clusters, Relative stabilities, Density functional theory DFT, Binding energies, Magnetic properties


The In this work, we present a theoretical study on the equilibrium geometry and the energetic, electronic and magnetic properties of Fen (n = 210) 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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How to Cite
Benkrima, Y., Belfennache, D., Yekhlef, R., Soudani, M. E., Souiga, A., & Achour, Y. (2023). Physicochemical Characteristics for Fen (n = 2–10) Cluster by Density Functional Theory. East European Journal of Physics, (2), 150-156.

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