An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

Tomofumi Tada; Yuriko Aoki; Akira Imamura

doi:10.1080/00268970410001728889

An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

Tomofumi Tada, Yuriko Aoki, Akira Imamura

Research output: Contribution to journal › Article › peer-review

4 Citations (Scopus)

Abstract

In low-dimensional molecular crystals exhibiting the Peierls instability, intercolumnar interactions play an important role in electrical conduction. In this work, we propose an efficient method based on molecular orbital theory for studying the Peierls instability in molecular crystals composed of mixed-valence complexes. A perturbational approach to general N-merized systems is incorporated and applied to tetrathiafulvalene tetracyanoqui-nodimethane (TTF-TCNQ) crystals. From the results of the calculations, a mixed state of several commensurate distortions is proposed as another aspect of the incommensurate distortion in TTF-TCNQ under atmospheric pressure, and TTF ^+0.5-TCNQ^-0.5 crystal is found to be expected as an electronic conductor under high pressure.

Original language	English
Pages (from-to)	1891-1901
Number of pages	11
Journal	Molecular Physics
Volume	102
Issue number	18
DOIs	https://doi.org/10.1080/00268970410001728889
Publication status	Published - Sept 20 2004

All Science Journal Classification (ASJC) codes

Biophysics
Molecular Biology
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1080/00268970410001728889

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title = "An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)",

abstract = "In low-dimensional molecular crystals exhibiting the Peierls instability, intercolumnar interactions play an important role in electrical conduction. In this work, we propose an efficient method based on molecular orbital theory for studying the Peierls instability in molecular crystals composed of mixed-valence complexes. A perturbational approach to general N-merized systems is incorporated and applied to tetrathiafulvalene tetracyanoqui-nodimethane (TTF-TCNQ) crystals. From the results of the calculations, a mixed state of several commensurate distortions is proposed as another aspect of the incommensurate distortion in TTF-TCNQ under atmospheric pressure, and TTF +0.5-TCNQ-0.5 crystal is found to be expected as an electronic conductor under high pressure.",

author = "Tomofumi Tada and Yuriko Aoki and Akira Imamura",

note = "Funding Information: This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education of Japan and by the Research and Development Applying Advanced Computational Science and Technology of Japan Science and Technology Corporation (ACT-JST). The calculations were performed on the IBM RISC/ 6000 and the SGI ORIGIN2000 systems in our laboratory. The authors would like to express their gratitude to Dr K. Naka (Hiroshima University) for his technical support in using the computer facilities and also to Mrs Anuja Dharmaratne (JST) for proof reading this manuscript.",

year = "2004",

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doi = "10.1080/00268970410001728889",

language = "English",

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T1 - An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

AU - Tada, Tomofumi

AU - Aoki, Yuriko

AU - Imamura, Akira

N1 - Funding Information: This work was supported by a Grant-in-Aid for Scientific Research from the Ministry of Education of Japan and by the Research and Development Applying Advanced Computational Science and Technology of Japan Science and Technology Corporation (ACT-JST). The calculations were performed on the IBM RISC/ 6000 and the SGI ORIGIN2000 systems in our laboratory. The authors would like to express their gratitude to Dr K. Naka (Hiroshima University) for his technical support in using the computer facilities and also to Mrs Anuja Dharmaratne (JST) for proof reading this manuscript.

PY - 2004/9/20

Y1 - 2004/9/20

N2 - In low-dimensional molecular crystals exhibiting the Peierls instability, intercolumnar interactions play an important role in electrical conduction. In this work, we propose an efficient method based on molecular orbital theory for studying the Peierls instability in molecular crystals composed of mixed-valence complexes. A perturbational approach to general N-merized systems is incorporated and applied to tetrathiafulvalene tetracyanoqui-nodimethane (TTF-TCNQ) crystals. From the results of the calculations, a mixed state of several commensurate distortions is proposed as another aspect of the incommensurate distortion in TTF-TCNQ under atmospheric pressure, and TTF +0.5-TCNQ-0.5 crystal is found to be expected as an electronic conductor under high pressure.

AB - In low-dimensional molecular crystals exhibiting the Peierls instability, intercolumnar interactions play an important role in electrical conduction. In this work, we propose an efficient method based on molecular orbital theory for studying the Peierls instability in molecular crystals composed of mixed-valence complexes. A perturbational approach to general N-merized systems is incorporated and applied to tetrathiafulvalene tetracyanoqui-nodimethane (TTF-TCNQ) crystals. From the results of the calculations, a mixed state of several commensurate distortions is proposed as another aspect of the incommensurate distortion in TTF-TCNQ under atmospheric pressure, and TTF +0.5-TCNQ-0.5 crystal is found to be expected as an electronic conductor under high pressure.

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JO - Molecular Physics

JF - Molecular Physics

IS - 18

ER -

An analytical molecular orbital approach in tetrathiafulvalene tetracyanoquinodimethane (TTF-TCNQ)

Abstract

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