Unveiling subsurface hydrogen-bond structure of hexagonal water ice

Yuji Otsuki, Toshiki Sugimoto, Tatsuya Ishiyama, Akihiro Morita, Kazuya Watanabe, Yoshiyasu Matsumoto

研究成果: Article査読

24 被引用数 (Scopus)

抄録

The phase-resolved sum-frequency-generation (SFG) spectrum for the basal face of hexagonal ice is reported and is interpreted by molecular dynamics simulations combined with ab initio quantum calculations. Here, we demonstrate that the line shape of the SFG spectra of isotope-diluted OH chromophores is a sensitive indicator of structural rumpling uniquely emerging at the subsurface of hexagonal ice. In the outermost subsurface between the first (B1) and second (B2) bilayer, the hydrogen bond of OB1-H"OB2 is weaker than that of OB1"H-OB2. This implies that subsurface O-O distance is laterally altered, depending on the direction of O-H bond along the surface normal: H-up or H-down, which is in stark contrast to bulk hydrogen bonds. This new finding uncovers how water molecules undercoordinated at the topmost surface influence on the subsurface structural rumpling associated with orientational frustration inherent in water ice.

本文言語English
論文番号115405
ジャーナルPhysical Review B
96
11
DOI
出版ステータスPublished - 2017 9 5

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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