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Theoretical Study on Lanthanide Metal Organometallic Compounds

Received: 17 October 2021     Accepted: 2 November 2021     Published: 17 November 2021
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Abstract

Organometallic sandwich complexes exhibit a number of potential structural and electronic properties and attract the attention of many researchers in recent years. In this paper, we systematically studied the structure and stability of Ln(C8H8) and Ln(C8H8)2 (Ln = Ce, Eu, Ho, Nd and Yb) complexes using density functional theory calculations. It is found that the Ln (C8H8) (Ln = Ce, Eu, Ho, Nd and Yb) complexes have high C8v point symmetry structure and Ln(C8H8)2 are typical "sandwich" structure. The stability of Ln(C8H8) and Ln(C8H8)2 is explained by the calculation of binding energy and HOMO-LUMO gap. The study of binding energy shows Eu(C8H8), Eu(C8H8)2, Ho(C8H8) and Ho(C8H8)2 have significantly high binding energy and exhibit high thermodynamic stability. The HOMO-LUMO gaps of Ho(C8H8), Eu(C8H8)2 and Ho(C8H8)2 are 2.016, 3.117 and 3.098 eV, respectively, which are obviously higher than other complexes. The result implies that these three complexes are more stable than other complexes. Besides, the comparison of experimental and theoretical vertical electron detachment energy (VDE) of Ln(C8H8)2 is presented in this paper. The relative error (between theoretical and experimental) of vertical electron detachment energies of sandwich complexes Ln(C8H8)2 is in the range of 3.7-9.3%, indicating that the theoretical and experimental results are in good agreement.

Published in American Journal of Physical Chemistry (Volume 10, Issue 4)
DOI 10.11648/j.ajpc.20211004.16
Page(s) 88-92
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2021. Published by Science Publishing Group

Keywords

Density Functional Theory, Geometric Structure, Stability, Lanthanide

References
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    Li Huifang. (2021). Theoretical Study on Lanthanide Metal Organometallic Compounds. American Journal of Physical Chemistry, 10(4), 88-92. https://doi.org/10.11648/j.ajpc.20211004.16

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    Li Huifang. Theoretical Study on Lanthanide Metal Organometallic Compounds. Am. J. Phys. Chem. 2021, 10(4), 88-92. doi: 10.11648/j.ajpc.20211004.16

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    Li Huifang. Theoretical Study on Lanthanide Metal Organometallic Compounds. Am J Phys Chem. 2021;10(4):88-92. doi: 10.11648/j.ajpc.20211004.16

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  • @article{10.11648/j.ajpc.20211004.16,
      author = {Li Huifang},
      title = {Theoretical Study on Lanthanide Metal Organometallic Compounds},
      journal = {American Journal of Physical Chemistry},
      volume = {10},
      number = {4},
      pages = {88-92},
      doi = {10.11648/j.ajpc.20211004.16},
      url = {https://doi.org/10.11648/j.ajpc.20211004.16},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20211004.16},
      abstract = {Organometallic sandwich complexes exhibit a number of potential structural and electronic properties and attract the attention of many researchers in recent years. In this paper, we systematically studied the structure and stability of Ln(C8H8)‾ and Ln(C8H8)2‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes using density functional theory calculations. It is found that the Ln (C8H8)‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes have high C8v point symmetry structure and Ln(C8H8)2‾ are typical "sandwich" structure. The stability of Ln(C8H8)‾ and Ln(C8H8)2‾ is explained by the calculation of binding energy and HOMO-LUMO gap. The study of binding energy shows Eu(C8H8)‾, Eu(C8H8)2‾, Ho(C8H8)‾ and Ho(C8H8)2‾ have significantly high binding energy and exhibit high thermodynamic stability. The HOMO-LUMO gaps of Ho(C8H8)‾, Eu(C8H8)2‾ and Ho(C8H8)2‾ are 2.016, 3.117 and 3.098 eV, respectively, which are obviously higher than other complexes. The result implies that these three complexes are more stable than other complexes. Besides, the comparison of experimental and theoretical vertical electron detachment energy (VDE) of Ln(C8H8)2‾ is presented in this paper. The relative error (between theoretical and experimental) of vertical electron detachment energies of sandwich complexes Ln(C8H8)2‾ is in the range of 3.7-9.3%, indicating that the theoretical and experimental results are in good agreement.},
     year = {2021}
    }
    

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  • TY  - JOUR
    T1  - Theoretical Study on Lanthanide Metal Organometallic Compounds
    AU  - Li Huifang
    Y1  - 2021/11/17
    PY  - 2021
    N1  - https://doi.org/10.11648/j.ajpc.20211004.16
    DO  - 10.11648/j.ajpc.20211004.16
    T2  - American Journal of Physical Chemistry
    JF  - American Journal of Physical Chemistry
    JO  - American Journal of Physical Chemistry
    SP  - 88
    EP  - 92
    PB  - Science Publishing Group
    SN  - 2327-2449
    UR  - https://doi.org/10.11648/j.ajpc.20211004.16
    AB  - Organometallic sandwich complexes exhibit a number of potential structural and electronic properties and attract the attention of many researchers in recent years. In this paper, we systematically studied the structure and stability of Ln(C8H8)‾ and Ln(C8H8)2‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes using density functional theory calculations. It is found that the Ln (C8H8)‾ (Ln = Ce, Eu, Ho, Nd and Yb) complexes have high C8v point symmetry structure and Ln(C8H8)2‾ are typical "sandwich" structure. The stability of Ln(C8H8)‾ and Ln(C8H8)2‾ is explained by the calculation of binding energy and HOMO-LUMO gap. The study of binding energy shows Eu(C8H8)‾, Eu(C8H8)2‾, Ho(C8H8)‾ and Ho(C8H8)2‾ have significantly high binding energy and exhibit high thermodynamic stability. The HOMO-LUMO gaps of Ho(C8H8)‾, Eu(C8H8)2‾ and Ho(C8H8)2‾ are 2.016, 3.117 and 3.098 eV, respectively, which are obviously higher than other complexes. The result implies that these three complexes are more stable than other complexes. Besides, the comparison of experimental and theoretical vertical electron detachment energy (VDE) of Ln(C8H8)2‾ is presented in this paper. The relative error (between theoretical and experimental) of vertical electron detachment energies of sandwich complexes Ln(C8H8)2‾ is in the range of 3.7-9.3%, indicating that the theoretical and experimental results are in good agreement.
    VL  - 10
    IS  - 4
    ER  - 

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Author Information
  • College of Engineering, Huaqiao University, Quanzhou, China

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