The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study

Ying Ye; Qingxu Li

doi:doi:10.11648/j.ajqcms.20230701.13

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The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study

Ying Ye, Qingxu Li

Published in American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 7, Issue 1)

Received: 28 March 2023 Accepted: 12 April 2023 Published: 27 April 2023

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Abstract

Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.

Published in	American Journal of Quantum Chemistry and Molecular Spectroscopy (Volume 7, Issue 1)
DOI	10.11648/j.ajqcms.20230701.13
Page(s)	16-19
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), 2024. Published by Science Publishing Group

Keywords

First Principles, Polyacetylene, Electronic Structure, Polarizability, Second Hyperpolarizability

References

[1]	Chiang C. K. et al. (1997). Physical Review Letters, 39, 1098.
[2]	Shirakawa H. et al. (1977). Chemical Communications. 578.
[3]	Kirtman B. and Champagne B. (1997). International Reviews of Physical Chemistry, 16, 389.
[4]	Heeger A. J. (2001). Reviews of Modern Physics, 73, 681.
[5]	Brédas J. L., Adant C., Tackx P., Persoons A., and Pierce B. M. (1994). Chemical Reviews. 94, 243.
[6]	Jianhang Xu, Ruiyi Zhou. et al. (2022). Journal of Chemical Physics, 156, 224111.
[7]	Windom Z. W., Perera A., Bartlett R. J. (2022). Journal of Chemical Physics, 156, 204308.
[8]	Shepard C., Zhou R. Y. (2021). Journal of Chemical Physics, 155, 100901.
[9]	Yuncai Mei, Nathan Yang, and Weitao Yang. (2021). Journal of Chemical Physics, 154, 054302, 2021.
[10]	Manna S., Chaudhuri R. K. (2020). Journal of Chemical Physics, 152, 244105.
[11]	Hurst G., Dupuis M., and Clementi E. (1988). Journal of Chemical Physics, 89, 385.
[12]	Gisbergen S., et al. (1999). Physical Review Letters, 83, 694.
[13]	Champagne B., Perpète, E. A., Gisbergen S. J. A. V, et al. (1998). Journal of Chemical Physics, 109, 10489.
[14]	Qingxu Li, Liping Chen, Qikai Li, and Zhigang Shuai. (2008). Chemical Physics Letters, 457, 276.
[15]	Qingxu Li, Yuanping Yi, Zhigang Shuai. (2008). Journal of Computational Chemistry, 29, 1650.
[16]	Limacher Peter A., Qingxu Li, and Lüthi Hans P. (2011). Journal of Chemical Physics, 135, 014111.
[17]	Qingxu Li, Xianju Zhou, Shiwei Yin. (2014). International Journal of Photoenergy, 2014, 346272.
[18]	Peach M. J. G., Tellgren E. I., Salek P., Helgaker T., and Tozer D. J. (2007). Journal of Physical Chemistry A, 111, 11930.
[19]	Tani, T.; Grant, P. M.; Gill, W. D.; Street, G. B.; Clarke, T. C. (1980). Solid State Communications, 33, 499-503.
[20]	Fincher C. R.; Chen C. E.; Heeger A. J.; MacDiarmid A. G.; Hastings J. B. (1982). Physical Review Letters, 48, 100.
[21]	Limacher P. A., Mikkelsen K. V., and Lüthi H. P. (2009). Journal of Chemical Physics, 130, 194114.
[22]	H. Sekino, Y. Maeda, M. Kamiya, K. Hirao. (2007). Journal of Chemical Physics, 126, 014107.
[23]	Kresse G. and Furthmuller J. (1996). Physical Review B, 54, 11169 (1996).
[24]	Gaussian 09, Revision A.01. Frisch M. J., Trucks G. W., Schlegel H. B., Scuseria G. E., Robb M. A., Cheeseman J. R., Scalmani G., et al. Gaussian, Inc., Wallingford CT; 2009.
[25]	Peach Michael J. G., Tellgren Erik I., Paweł Sałek, Helgaker Trygve, and Tozer David J. (2007). Journal of Physical Chemistry A, 111, 11930-11935.
[26]	Kahlert H., Leitner O. and Leising G. (1987). Synthetic Metals, 17, 467.
[27]	Rohra S., Engel E., and Görling A. (2006). Physical Review B, 74, 045119.

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Ying Ye, Qingxu Li. (2023). The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. American Journal of Quantum Chemistry and Molecular Spectroscopy, 7(1), 16-19. https://doi.org/10.11648/j.ajqcms.20230701.13

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ACS Style

Ying Ye; Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am. J. Quantum Chem. Mol. Spectrosc. 2023, 7(1), 16-19. doi: 10.11648/j.ajqcms.20230701.13

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AMA Style

Ying Ye, Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am J Quantum Chem Mol Spectrosc. 2023;7(1):16-19. doi: 10.11648/j.ajqcms.20230701.13

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@article{10.11648/j.ajqcms.20230701.13,
  author = {Ying Ye and Qingxu Li},
  title = {The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study},
  journal = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
  volume = {7},
  number = {1},
  pages = {16-19},
  doi = {10.11648/j.ajqcms.20230701.13},
  url = {https://doi.org/10.11648/j.ajqcms.20230701.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20230701.13},
  abstract = {Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.},
 year = {2023}
}

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TY  - JOUR
T1  - The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study
AU  - Ying Ye
AU  - Qingxu Li
Y1  - 2023/04/27
PY  - 2023
N1  - https://doi.org/10.11648/j.ajqcms.20230701.13
DO  - 10.11648/j.ajqcms.20230701.13
T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
SP  - 16
EP  - 19
PB  - Science Publishing Group
SN  - 2994-7308
UR  - https://doi.org/10.11648/j.ajqcms.20230701.13
AB  - Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.
VL  - 7
IS  - 1
ER  -

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Author Information

Ying Ye

School of Science, Chongqing University of Posts and Telecommunications, Chongqing, China
Qingxu Li

School of Science, Chongqing University of Posts and Telecommunications, Chongqing, China

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APA Style

Ying Ye, Qingxu Li. (2023). The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. American Journal of Quantum Chemistry and Molecular Spectroscopy, 7(1), 16-19. https://doi.org/10.11648/j.ajqcms.20230701.13

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ACS Style

Ying Ye; Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am. J. Quantum Chem. Mol. Spectrosc. 2023, 7(1), 16-19. doi: 10.11648/j.ajqcms.20230701.13

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AMA Style

Ying Ye, Qingxu Li. The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study. Am J Quantum Chem Mol Spectrosc. 2023;7(1):16-19. doi: 10.11648/j.ajqcms.20230701.13

Copy | Download

@article{10.11648/j.ajqcms.20230701.13,
  author = {Ying Ye and Qingxu Li},
  title = {The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study},
  journal = {American Journal of Quantum Chemistry and Molecular Spectroscopy},
  volume = {7},
  number = {1},
  pages = {16-19},
  doi = {10.11648/j.ajqcms.20230701.13},
  url = {https://doi.org/10.11648/j.ajqcms.20230701.13},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajqcms.20230701.13},
  abstract = {Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.},
 year = {2023}
}

Copy | Download

TY  - JOUR
T1  - The Geometry, Electronic Structure and Response Properties of Trans Polyacetylene, a First Principle Study
AU  - Ying Ye
AU  - Qingxu Li
Y1  - 2023/04/27
PY  - 2023
N1  - https://doi.org/10.11648/j.ajqcms.20230701.13
DO  - 10.11648/j.ajqcms.20230701.13
T2  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JF  - American Journal of Quantum Chemistry and Molecular Spectroscopy
JO  - American Journal of Quantum Chemistry and Molecular Spectroscopy
SP  - 16
EP  - 19
PB  - Science Publishing Group
SN  - 2994-7308
UR  - https://doi.org/10.11648/j.ajqcms.20230701.13
AB  - Polyacetylene, as the simplest and the most typical conjugated polymer system with great potentials in electronics industry, was intensively studied both experimentally and theoretically in the recent decades. Many important issues about polyacetylene have been made clear, but there are still some important questions to be answered by further study. Quantum chemists often choose to extrapolate the oligomer properties to obtain the polymer properties, while the solid state physicists prefer to start with periodic boundary condition. In this article, the geometry, electronic structure and polarizability and the second hyper-polarizability of trans polyacetylene chain were studied with first principles calculations. Several commonly used functionals and basis sets were used in the study. Comparing with experimental results, the chemical model CAMB3LYP with 6-311G(d,p) basis set presents a good description for geometry, electronic structure and polarizabilities of trans polyacetylene. Response of trans polyacetylene to a longitudinal electrostatic field along the chain were obtained within the finite field scheme, and the polarizability and second hyper-polarizability were compared with those extrapolated from oligomers. It was found that the polarizability and the second hyper-polarizability of trans polyacetylene are much larger than those obtained through quadratic extrapolation from oligomer polyenes, as shows the computational study starting from periodic boundary conditions is essentially important.
VL  - 7
IS  - 1
ER  -

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