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DFT calculations of the structures, electronic and spectral properties for FenSm (2 ≤ n + m ≤ 5) clusters

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Abstract

The geometric structures, electronic and magnetic properties of the FenSm (2 ≤ n + m ≤ 5) small clusters are investigated using the density functional theory (DFT) method. The relative stability and chemical activity are analyzed based on the averaged atomization energy (Ea), energy gap (Eg), vertical electron affinity (VEA) and vertical ionization potentials (VIP) for the most stable FenSm (2 ≤ n + m ≤ 5) clusters. Fe2S3 and Fe3S2 clusters are expected to have the highest and the lowest energy gaps, corresponding to the highest chemical stability and highest chemical activity, respectively. The total magnetic moments of FeSm (1 ≤ m ≤ 4) clusters are 4.0 μB, mainly attributed to Fe atoms except for FeS3. Meanwhile the infrared vibrational spectra and photoelectron spectra are simulated to identify FenSm (2 ≤ n + m ≤ 5) clusters.

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Authors and Affiliations

  1. School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technology of Materials (Ministry of Education), Chengdu, 610031, P.R. China

    Yuqi Chen, Hongyan Wang, Xiumei Li, Tian Zhang & Hui Wang

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  1. Yuqi Chen
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  2. Hongyan Wang
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Correspondence to Hongyan Wang.

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Chen, Y., Wang, H., Li, X. et al. DFT calculations of the structures, electronic and spectral properties for FenSm (2 ≤ n + m ≤ 5) clusters. Eur. Phys. J. D 73, 59 (2019). https://doi.org/10.1140/epjd/e2019-90640-0

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