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 |
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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. |
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Copyright © The Author(s), 2024. Published by Science Publishing Group |
Density Functional Theory, Geometric Structure, Stability, Lanthanide
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APA Style
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
ACS Style
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
AMA Style
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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Download@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}
}
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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