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Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters

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Abstract

We report a computational investigation of the electronic and magnetic properties of neutral Tin+1 and FeTin (n = 1–10) clusters using ab initio calculations based on density functional theory (DFT) within the generalized gradient approximation (GGA). The best structures for Tin+1 and FeTin clusters are planar for size n < 5, while from n = 5, they showed a compact three-dimensional cage structure. For the best structures of the FeTin clusters, the Fe atoms favor the peripheral position with the highest coordination with the neighboring Ti atoms. The evolution as a function of the size of the average binding energies (Eb/atom) and HOMO–LUMO gaps of Tin+1 and FeTin (n = 1–10) clusters are studied. The stability results show that the Tin+1 clusters have relatively higher stability than the FeTin cluster with the same size. In addition, the vertical ionization potentials and electron affinities, chemical hardness, and atomic magnetic moment of Tin+1 and FeTin (n = 1–10) clusters are also investigated.

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Data availability

The datasets generated during the current study are available from the corresponding author on reasonable request.

Code availability

We used the free code SIESTA for all calculations reported in this study.

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Funding

This work was supported by the open research fund of the “General Direction of Research and Technological Development DGRSDT” of the “Ministry of Higher Education and Scientific Research” and the Exact Sciences Faculty of Bejaia University, Algeria.

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Authors and Affiliations

  1. Laboratoire de Physique Théorique, Faculté Des Sciences Exactes, Université de Bejaia, 06000, Bejaia, Algeria

    Rachida Haichour & Sofiane Mahtout

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  1. Rachida Haichour
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  2. Sofiane Mahtout
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Contributions

All authors contributed to the study conception and design. R. Haichour and S. Mahtout performed the simulation, the calculations of different properties, and their analysis. S. Mahtout wrote the first draft of the manuscript, and all authors commented on the previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Rachida Haichour or Sofiane Mahtout.

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Haichour, R., Mahtout, S. Ab initio DFT simulation of electronic and magnetic properties of Tin+1 and FeTin clusters. J Mol Model 28, 56 (2022). https://doi.org/10.1007/s00894-022-05041-x

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