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

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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.",

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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.

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.

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SP - 314

EP - 315

JO - Synthetic Metals

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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

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