Observation and analysis of molecular vibration modes in polylactide at terahertz frequencies

Norikazu Fuse, Ryo Sato, Maya Mizuno, Kaori Fukunaga, Koichi Itoh, Yoshimichi Ohki

    Research output: Contribution to journalArticle

    49 Citations (Scopus)

    Abstract

    Terahertz (THz) spectra were obtained for polylactide, and they were analyzed by numerical calculations based on density functional theory. An absorption band was observed at approximately 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at approximately 40 cm-1 in the simulation, which is due to normalmode molecular vibrations parallel to the molecular helix. Since the 50 cm -1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like decrease, the molecular vibrations responsible for the 50 cm-1 band seem to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm -1 with a positive absorption dependence on the sample's crystallinity is likely to be due to lattice vibration, since it does not appear in the calculations, which only deal with intramolecular vibration.

    Original languageEnglish
    Pages (from-to)1024021-1024028
    Number of pages8
    JournalJapanese Journal of Applied Physics
    Volume49
    Issue number10
    DOIs
    Publication statusPublished - 2010 Oct

    Fingerprint

    Molecular vibrations
    vibration mode
    Lattice vibrations
    vibration
    Density functional theory
    Absorption spectra
    crystallinity
    Permittivity
    Damping
    Electric fields
    lattice vibrations
    helices
    damping
    permittivity
    density functional theory
    absorption spectra
    electric fields
    simulation

    ASJC Scopus subject areas

    • Engineering(all)
    • Physics and Astronomy(all)

    Cite this

    Observation and analysis of molecular vibration modes in polylactide at terahertz frequencies. / Fuse, Norikazu; Sato, Ryo; Mizuno, Maya; Fukunaga, Kaori; Itoh, Koichi; Ohki, Yoshimichi.

    In: Japanese Journal of Applied Physics, Vol. 49, No. 10, 10.2010, p. 1024021-1024028.

    Research output: Contribution to journalArticle

    Fuse, Norikazu ; Sato, Ryo ; Mizuno, Maya ; Fukunaga, Kaori ; Itoh, Koichi ; Ohki, Yoshimichi. / Observation and analysis of molecular vibration modes in polylactide at terahertz frequencies. In: Japanese Journal of Applied Physics. 2010 ; Vol. 49, No. 10. pp. 1024021-1024028.
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    abstract = "Terahertz (THz) spectra were obtained for polylactide, and they were analyzed by numerical calculations based on density functional theory. An absorption band was observed at approximately 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at approximately 40 cm-1 in the simulation, which is due to normalmode molecular vibrations parallel to the molecular helix. Since the 50 cm -1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like decrease, the molecular vibrations responsible for the 50 cm-1 band seem to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm -1 with a positive absorption dependence on the sample's crystallinity is likely to be due to lattice vibration, since it does not appear in the calculations, which only deal with intramolecular vibration.",
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    AU - Mizuno, Maya

    AU - Fukunaga, Kaori

    AU - Itoh, Koichi

    AU - Ohki, Yoshimichi

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