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

Li Huifang; Wang Huaiqian

doi:doi:10.11648/j.nsnm.20170302.11

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

Li Huifang, Wang Huaiqian

Published in Nanoscience and Nanometrology (Volume 3, Issue 2)

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 D_4h 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
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), 2017. Published by Science Publishing Group

Keywords

Density Functional Theory, Photoelectron Spectrum, Lanthanide, Sandwich Structure

References

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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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Author Information

Li Huifang

College of Engineering, Huaqiao University, Quanzhou, China
Wang Huaiqian

College of Engineering, Huaqiao University, Quanzhou, China

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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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ACS 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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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}
}

Copy | Download

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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