Vibrational analysis of a trans-polyacetylene chain

J. Miao; C. Q. Wu; X. Sun; R. T. Fu; Z. Q. Li; Y. Kawazoe

doi:10.1016/S0379-6779(98)01169-2

Vibrational analysis of a trans-polyacetylene chain

J. Miao, C. Q. Wu, X. Sun, R. T. Fu, Z. Q. Li, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Conference article › peer-review

6 Citations (Scopus)

Abstract

By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.

Original language	English
Pages (from-to)	314-315
Number of pages	2
Journal	Synthetic Metals
Volume	101
Issue number	1
DOIs	https://doi.org/10.1016/S0379-6779(98)01169-2
Publication status	Published - 1999 May
Event	Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) - Montpellier Duration: 1998 Jul 12 → 1998 Jul 18

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/S0379-6779(98)01169-2

Cite this

@article{2917a844eff34c0780121e1b351f851d,

title = "Vibrational analysis of a trans-polyacetylene chain",

abstract = "By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.",

author = "J. Miao and Wu, {C. Q.} and X. Sun and Fu, {R. T.} and Li, {Z. Q.} and Y. Kawazoe",

note = "Funding Information: The authors would like to thank the crew of the supercomputer Center of the Institute for Materials Research, Tohoku University for their continuous support of the HI-TAC S-3800/380. This work was partially supported by the Shanghai Post-Qi-Ming-Xing Plan for Young Scientists, the Natural Science Foundation of China, and a fund for outstanding young scientists from NSFC (No. 19725414), and Project 863.; Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98) ; Conference date: 12-07-1998 Through 18-07-1998",

year = "1999",

month = may,

doi = "10.1016/S0379-6779(98)01169-2",

language = "English",

volume = "101",

pages = "314--315",

journal = "Synthetic Metals",

issn = "0379-6779",

publisher = "Elsevier BV",

number = "1",

}

TY - JOUR

T1 - Vibrational analysis of a trans-polyacetylene chain

AU - Miao, J.

AU - Wu, C. Q.

AU - Sun, X.

AU - Fu, R. T.

AU - Li, Z. Q.

AU - Kawazoe, Y.

N1 - Funding Information: The authors would like to thank the crew of the supercomputer Center of the Institute for Materials Research, Tohoku University for their continuous support of the HI-TAC S-3800/380. This work was partially supported by the Shanghai Post-Qi-Ming-Xing Plan for Young Scientists, the Natural Science Foundation of China, and a fund for outstanding young scientists from NSFC (No. 19725414), and Project 863.

PY - 1999/5

Y1 - 1999/5

N2 - By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.

AB - By an ab initio calculation based on the local density approximation of density-functional theory, the force constants up to the fifth nearest-neighbor carbon-hydrogen unit are determined to obtain the in-plane and out-of-plane phonon spectrum of trans-polyacetylene. The calculated phonon frequencies at the Γ point coincide well with that of the observed infrared and Raman spectra of trans-polyacetylene. It is shown that the coupling between vibrations along different directions in the plane is crucial to obtain correctly the dispersion curves of acoustic phonons.

UR - http://www.scopus.com/inward/record.url?scp=0032597281&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0032597281&partnerID=8YFLogxK

U2 - 10.1016/S0379-6779(98)01169-2

DO - 10.1016/S0379-6779(98)01169-2

M3 - Conference article

AN - SCOPUS:0032597281

VL - 101

SP - 314

EP - 315

JO - Synthetic Metals

JF - Synthetic Metals

SN - 0379-6779

IS - 1

T2 - Proceedings of the 1998 International Conference on Science and Technology of Synthetic Metals (ICSM-98)

Y2 - 12 July 1998 through 18 July 1998

ER -

Vibrational analysis of a trans-polyacetylene chain

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this