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Structural Evolution of Medium-Sized Phosphorus Clusters (P20–P36) from Ab Initio Global Search

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Abstract

The ground state configurations of phosphorus clusters, Pn (n = 20–36), were investigated by using the comprehensive genetic algorithm combined with the first-principles calculation method. The medium sized phosphorus structures are assembled with small subunits P1, P4, P6, P7, P8, and P10, which are jointed by a P2 dimer. These phosphorus clusters can be divided into three groups by the subunit number, i.e. P20 with two, P21–30 with three, and P31–36 with four subunits, respectively. All the Pn clusters in the third group can be regarded as adding a P8 subunit and a P2 dimer to the corresponding clusters Pn−10. The binding energy per atom and the HOMO–LUMO gap show distinct odd–even oscillations. It was found that the even-sized clusters are more stable than the odd-sized ones. All the atoms of the even-sized clusters are threefold, while the odd-sized clusters always have only one twofold atom in P1 or P7 unit. For larger sized Pn clusters with 38 ≤ n ≤ 78, we compared the configurations consisting of pure P8 units and mixed P8 and P10 units. Clusters with mixed P8 and P10 units are always energetically favorable.

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Acknowledgements

This work was supported by the Fundamental Research Funds for the Central Universities of China (Nos. 2018B24114, DUT18LK07) and the National Natural Science Foundation of China (11804076, 11604039, 11904251, 41641038, 61603070).

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Authors and Affiliations

  1. Department of Mathematics and Physics, Hohai University, Changzhou, 213022, China

    Linwei Sai

  2. School of Ocean Science and Technology, Dalian University of Technology, Panjin, 124221, China

    Xiaoming Huang

  3. School of Electronics and Information Engineering, Taizhou University, Taizhou, 318000, China

    Xiaoqing Liang

  4. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Ministry of Education, Dalian, 116024, China

    Xue Wu

  5. School of Mathematics and Physics, Hebei University of Engineering, Handan, 056038, China

    Ruili Shi

  6. School of Science, Shenyang Aerospace University, Shenyang, 110136, China

    Di Wu

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  1. Linwei Sai
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  2. Xiaoming Huang
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  3. Xiaoqing Liang
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  4. Xue Wu
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Correspondence to Xiaoming Huang.

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Sai, L., Huang, X., Liang, X. et al. Structural Evolution of Medium-Sized Phosphorus Clusters (P20–P36) from Ab Initio Global Search. J Clust Sci 31, 567–574 (2020). https://doi.org/10.1007/s10876-019-01754-x

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  • DOI: https://doi.org/10.1007/s10876-019-01754-x

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