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Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory

Received: 9 June 2017     Accepted: 11 July 2017     Published: 3 August 2017
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Abstract

Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C8H8)2¯ (Ln = Ce, Eu, Ho, Nd and Yb) have been systematically studied by using two functional B3LYP and BPW91 based on the density functional theory. The results show organometallic complexes Ln(C8H8)2¯ are typical "sandwich" structure. Both Eu(C8H8)2¯ and Ho(C8H8)2¯ have perfect "sandwich" structure with high D8h point symmetry. Nd(C8H8)2¯ and Yb(C8H8)2¯ possess D4h point symmetry. Ce(C8H8)2¯ is a distorted "sandwich" structure with C1 point symmetry. Generalized koopmans’ theorem is applied to simulate the photoelectron spectra, and the results are in agreement with the experiments.

Published in Nanoscience and Nanometrology (Volume 3, Issue 2)
DOI 10.11648/j.nsnm.20170302.11
Page(s) 40-45
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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), 2017. Published by Science Publishing Group

Keywords

Density Functional Theory, Photoelectron Spectrum, Lanthanide, Sandwich Structure

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Cite This Article
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    Li Huifang, Wang Huaiqian. (2017). Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory. Nanoscience and Nanometrology, 3(2), 40-45. https://doi.org/10.11648/j.nsnm.20170302.11

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    Li Huifang; Wang Huaiqian. Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory. Nanosci. Nanometrol. 2017, 3(2), 40-45. doi: 10.11648/j.nsnm.20170302.11

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    AMA Style

    Li Huifang, Wang Huaiqian. Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory. Nanosci Nanometrol. 2017;3(2):40-45. doi: 10.11648/j.nsnm.20170302.11

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  • @article{10.11648/j.nsnm.20170302.11,
      author = {Li Huifang and Wang Huaiqian},
      title = {Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory},
      journal = {Nanoscience and Nanometrology},
      volume = {3},
      number = {2},
      pages = {40-45},
      doi = {10.11648/j.nsnm.20170302.11},
      url = {https://doi.org/10.11648/j.nsnm.20170302.11},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.nsnm.20170302.11},
      abstract = {Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C8H8)2¯ (Ln = Ce, Eu, Ho, Nd and Yb) have been systematically studied by using two functional B3LYP and BPW91 based on the density functional theory. The results show organometallic complexes Ln(C8H8)2¯ are typical "sandwich" structure. Both Eu(C8H8)2¯ and Ho(C8H8)2¯ have perfect "sandwich" structure with high D8h point symmetry. Nd(C8H8)2¯ and Yb(C8H8)2¯ possess D4h point symmetry. Ce(C8H8)2¯ is a distorted "sandwich" structure with C1 point symmetry. Generalized koopmans’ theorem is applied to simulate the photoelectron spectra, and the results are in agreement with the experiments.},
     year = {2017}
    }
    

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  • TY  - JOUR
    T1  - Determination Structure-Property of Lanthanide Organometallic Sandwich Compounds Using Density Functional Theory
    AU  - Li Huifang
    AU  - Wang Huaiqian
    Y1  - 2017/08/03
    PY  - 2017
    N1  - https://doi.org/10.11648/j.nsnm.20170302.11
    DO  - 10.11648/j.nsnm.20170302.11
    T2  - Nanoscience and Nanometrology
    JF  - Nanoscience and Nanometrology
    JO  - Nanoscience and Nanometrology
    SP  - 40
    EP  - 45
    PB  - Science Publishing Group
    SN  - 2472-3630
    UR  - https://doi.org/10.11648/j.nsnm.20170302.11
    AB  - Organometallic compounds composed of metal atoms and organic molecular rings have unique physical and chemical properties, and show attractive applications in optoelectronic devices, catalysts, biosensors and so on. In this paper, the structure and photoelectron spectra of a series of organometallic compounds Ln(C8H8)2¯ (Ln = Ce, Eu, Ho, Nd and Yb) have been systematically studied by using two functional B3LYP and BPW91 based on the density functional theory. The results show organometallic complexes Ln(C8H8)2¯ are typical "sandwich" structure. Both Eu(C8H8)2¯ and Ho(C8H8)2¯ have perfect "sandwich" structure with high D8h point symmetry. Nd(C8H8)2¯ and Yb(C8H8)2¯ possess D4h point symmetry. Ce(C8H8)2¯ is a distorted "sandwich" structure with C1 point symmetry. Generalized koopmans’ theorem is applied to simulate the photoelectron spectra, and the results are in agreement with the experiments.
    VL  - 3
    IS  - 2
    ER  - 

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  • College of Engineering, Huaqiao University, Quanzhou, China

  • College of Engineering, Huaqiao University, Quanzhou, China

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