Research ArticlePHYSICS

Intrinsic reconstruction of ice-I surfaces

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Science Advances  11 Sep 2020:
Vol. 6, no. 37, eabb7986
DOI: 10.1126/sciadv.abb7986
  • Fig. 1 Structure of the ideal surface of crystalline ice Ih.

    (A) Side-view and (B) top-view illustrations of the ideal ice-Ih(0001) surface. The arrangement of water molecules in the bulk is restricted by the Bernal-Fowler rules (2), in which each an O atom forms two covalent and two hydrogen bonds with four neighboring H atoms tetrahedrally. Therefore, at the ideal surface, the dangling H atoms are distributed randomly with a density of 2.8 atoms/nm2. Note that the ideal ice-Ic(111) surface has the same structure despite the difference in the BL stacking manner (1). (C) Scheme of the ncAFM observation for ice. Red and white spheres represent O and H atoms, respectively.

  • Fig. 2 ncAFM images of ice-Ih layers growth on Rh and Pt substrates.

    (A) Overview and (B) atomic-resolution ncAFM images of 78 BL ice on Rh(111). The normalized frequency shifts γ were (A) −0.15 and (B) −0.55 fN m1/2. (C) SC image of (B). (D) Overview and (E) atomic-resolution ncAFM images of 500 BL ice on Pt(111) [γ = (D) −7.9 and (E) −1.58 fN m1/2]. (F) SC image of (E).

  • Fig. 3 Ice-thickness dependence of the density of dangling H atoms.

    The orange line indicates the value of the ideal surface. The crystalline phases of ice on the substrates are labeled at the top of the graph.

  • Fig. 4 Possible structural models of the ice Ih(0001) surface.

    (A) Atomic-resolution image of 500 BL ice on Pt(111) (γ = −3.57 fN m1/2). The signal-to-noise ratio was improved by averaging 20 images of the same area. Red circles represent the positions of the protrusions. (B) The same image as in (A) but overlaid by green circles representing O atoms of the ideal lattice. (C and D) Possible models of surface atomic structures constructed from the image in (A), which have the distorted O lattice without (C) and with (D) heptagonal and pentagonal rings. Blue and red spheres represent O and dangling H atoms, respectively.

Supplementary Materials

  • Supplementary Materials

    Intrinsic reconstruction of ice-I surfaces

    N. Kawakami, K. Iwata, A. Shiotari, Y. Sugimoto

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