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Structural and Electronic Properties of Bimetallic Eu2 Doped Silicon-Based Clusters

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Abstract

The rare earth metal doped Si-based semiconductor clusters have aroused increased attention in a lot of fields. Here, the structural evolution, magnetic and spectral properties of bimetallic Eu2 doped silicon-based clusters, Eu2Sin− (1 ≤ n ≤ 12), have been investigated using artificial bees colony and Saunders “Kick” global optimization techniques associated with density-functional theory calculations. The calculations show that the two Eu atoms prefer to occupy the surface position of parent silicon clusters and form exohedral geometric structures. It is found that the structural growth pattern is reflected at n = 4–8 where the two Eu atoms lie on the framework of distorted pentagon. Eu2Si5− is determined to the most stable cluster owing to the strong interaction between host Si atoms and dual Eu atoms. The natural atomic orbital method reveals that the charges always transfer from the Eu to Si parent atoms. Interestingly, the total magnetic moments are not quenched but superimposed together with introduction into Si-based cluster, 4f electrons almost remain in two Eu atoms and hardly participate in the molecular Si–Eu bonding. Moreover, theoretical photoelectron spectra are predicted in order to provide a theoretical guidance for the future photoelectron spectroscopy experiments of double rare earth metal doped Si-based semiconductor clusters.

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Funding

The project was supported by the Natural Science Foundation of Fujian Province of China (Grant Nos. 2023J01141 and 2017 J01001), the Science and Technology Plan of Quanzhou (Grant Nos. 2018C077R and 2018C078R), the New Century Excellent Talents in Fujian Province University (Grant No. 2014FJ-NCET-ZR07).

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Authors and Affiliations

  1. College of Information Science and Engineering, Huaqiao University, Xiamen, 361021, China

    Biao Xie, Huai-Qian Wang, Jia-Ming Zhang & Jin-Kun Zeng

  2. College of Engineering, Huaqiao University, Quanzhou, 362021, China

    Huai-Qian Wang, Hui-Fang Li, Lan-Xin Qin & Xun-Jie Mei

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Contributions

Conceptualization: HQW; Formal analysis: XB and HQW; Investigation: HFL and JKZ; Methodology: XB, HQW and HFL; Supervision: HQW; Validation: JMZ; Writing original draft: BX; Writing—review and editing: XB, HQW, HFL, JMZ, JKZ, LXQ, and XJM.

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Xie, B., Wang, HQ., Li, HF. et al. Structural and Electronic Properties of Bimetallic Eu2 Doped Silicon-Based Clusters. J Clust Sci 35, 115–127 (2024). https://doi.org/10.1007/s10876-023-02466-z

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