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Hydrogen bond symmetrisation in D2O ice observed by neutron diffraction

Author

Listed:
  • Kazuki Komatsu

    (The University of Tokyo)

  • Takanori Hattori

    (Japan Atomic Energy Agency)

  • Stefan Klotz

    (Sorbonne Université)

  • Shinichi Machida

    (CROSS)

  • Keishiro Yamashita

    (The University of Tokyo
    University of Innsbruck)

  • Hayate Ito

    (The University of Tokyo)

  • Hiroki Kobayashi

    (The University of Tokyo)

  • Tetsuo Irifune

    (Ehime University)

  • Toru Shinmei

    (Ehime University)

  • Asami Sano-Furukawa

    (Japan Atomic Energy Agency)

  • Hiroyuki Kagi

    (The University of Tokyo)

Abstract

Hydrogen bond symmetrisation is the phenomenon where a hydrogen atom is located at the centre of a hydrogen bond. Theoretical studies predict that hydrogen bonds in ice VII eventually undergo symmetrisation upon increasing pressure, involving nuclear quantum effect with significant isotope effect and drastic changes in the elastic properties through several intermediate states with varying hydrogen distribution. Despite numerous experimental studies conducted, the location of hydrogen and hence the transition pressures reported up to date remain inconsistent. Here we report the atomic distribution of deuterium in D2O ice using neutron diffraction above 100 GPa and observe the transition from a bimodal to a unimodal distribution of deuterium at around 80 GPa. At the transition pressure, a significant narrowing of the peak widths of 110 is also observed, attributed to the structural relaxation by the change of elastic properties.

Suggested Citation

  • Kazuki Komatsu & Takanori Hattori & Stefan Klotz & Shinichi Machida & Keishiro Yamashita & Hayate Ito & Hiroki Kobayashi & Tetsuo Irifune & Toru Shinmei & Asami Sano-Furukawa & Hiroyuki Kagi, 2024. "Hydrogen bond symmetrisation in D2O ice observed by neutron diffraction," Nature Communications, Nature, vol. 15(1), pages 1-7, December.
    • Handle: RePEc:nat:natcom:v:15:y:2024:i:1:d:10.1038_s41467-024-48932-8
    DOI: 10.1038/s41467-024-48932-8
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    References listed on IDEAS

    as
    1. Magali Benoit & Dominik Marx & Michele Parrinello, 1998. "Tunnelling and zero-point motion in high-pressure ice," Nature, Nature, vol. 392(6673), pages 258-261, March.
    2. Thomas Meier & Florian Trybel & Saiana Khandarkhaeva & Dominique Laniel & Takayuki Ishii & Alena Aslandukova & Natalia Dubrovinskaia & Leonid Dubrovinsky, 2022. "Structural independence of hydrogen-bond symmetrisation dynamics at extreme pressure conditions," Nature Communications, Nature, vol. 13(1), pages 1-8, December.
    3. Thomas Meier & Sylvain Petitgirard & Saiana Khandarkhaeva & Leonid Dubrovinsky, 2018. "Observation of nuclear quantum effects and hydrogen bond symmetrisation in high pressure ice," Nature Communications, Nature, vol. 9(1), pages 1-7, December.
    Full references (including those not matched with items on IDEAS)

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