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A one-dimensional ice structure built from pentagons

Nature Materials volume 8, pages 427–431 (2009)Cite this article

Abstract

Heterogeneous ice nucleation has a key role in fields as diverse as atmospheric chemistry and biology. Ice nucleation on metal surfaces affords an opportunity to watch this process unfold at the molecular scale on a well-defined, planar interface. A common feature of structural models for such films is that they are built from hexagonal arrangements of molecules. Here we show, through a combination of scanning tunnelling microscopy, infrared spectroscopy and density-functional theory, that about 1-nm-wide ice chains that nucleate on Cu(110) are not built from hexagons, but instead are built from a face-sharing arrangement of water pentagons. The pentagon structure is favoured over others because it maximizes the water–metal bonding while maintaining a strong hydrogen-bonding network. It reveals an unanticipated structural adaptability of water–ice films, demonstrating that the presence of the substrate can be sufficient to favour non-hexagonal structural units.

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Figure 1: Experimental STM images of water on Cu(110).
Figure 2: Models for 1D water chains on Cu(110).
Figure 3: Experimental and computed infrared spectra for 1D water chains on Cu(110).
Figure 4: Interaction between pentagon chains and relative energies of hexagon and pentagon chains on various metal surfaces.

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Acknowledgements

J.C. acknowledges financial support from the Alexander von Humboldt Foundation and the Royal Society. A.M.’s work is supported by a EURYI award (see www.esf.org/euryi) and by the EPSRC. A.H. acknowledges support by the EPSRC and R.R. by the EPSRC and BBSRC. Through our membership of the UK’s HPC Materials Chemistry Consortium, which is funded by the EPSRC (EP/F067496), this work made use of the facilities of HECToR, the UK’s national high-performance computing service, which is provided by UoE HPCx Ltd at the University of Edinburgh, Cray Inc and NAG Ltd, and funded by the Office of Science and Technology through EPSRC’s High End Computing Programme. We are also grateful to the London Centre for Nanotechnology for computational resources and to Peter Feibelman for his helpful comments on an earlier version of this manuscript.

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Authors and Affiliations

  1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany

    Javier Carrasco & Angelos Michaelides

  2. London Centre for Nanotechnology and Department of Chemistry, Materials Simulation Laboratory, University College London, London WC1E 6BT, UK

    Javier Carrasco & Angelos Michaelides

  3. Surface Science Research Centre, The University of Liverpool, Liverpool L69 3BX, UK

    Matthew Forster, Sam Haq, Rasmita Raval & Andrew Hodgson

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  1. Javier Carrasco
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  2. Angelos Michaelides
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  4. Sam Haq
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Correspondence to Angelos Michaelides.

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Carrasco, J., Michaelides, A., Forster, M. et al. A one-dimensional ice structure built from pentagons. Nature Mater 8, 427–431 (2009). https://doi.org/10.1038/nmat2403

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