A one-dimensional ice structure built from pentagons

Carrasco, Javier; Michaelides, Angelos; Forster, Matthew; Haq, S.; Raval, Rasmita; Hodgson, A.

doi:10.1038/nmat2403

Cited by 223 publications

(242 citation statements)

References 26 publications

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“…This explains the larger apparent height of the bridging water molecules measured by STM. Similar effect of the orientation of water molecules on the apparent height has been observed in previous studies 8,9 . This bridging mechanism also allows the formation of the triple tetramer (type-III cluster) as shown in Fig.…”

Section: Resultssupporting

confidence: 88%

“…This hexagonal ice-like bilayer consists of a puckered hexagonal overlayer with water molecules located at two distinct heights, where the lower water molecules donate two hydrogen bonds (H bonds) to the upper layer and bond relatively strongly with the substrate, whereas the higher-lying molecules provide one donor H bond to the bottom layer and do not interact appreciably with the substrate. Recent molecular-level studies on water/metal interfaces reveal that water is distorted from the conventional bilayer-like arrangement and exhibits remarkably rich H-bonded structures arising from a subtle balance between the water-water and water-metal interactions [2][3][4][5][6][7][8][9][10][11][12][13] . Therefore, the validity of the hexagonal bilayer model on interfacial water is being challenged 13 .…”

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confidence: 99%

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An unconventional bilayer ice structure on a NaCl(001) film

et al. 2014

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Water-solid interactions are of broad importance both in nature and technology. The hexagonal bilayer model based on the Bernal-Fowler-Pauling ice rules has been widely adopted to describe water structuring at interfaces. Using a cryogenic scanning tunnelling microscope, here we report a new type of two-dimensional ice-like bilayer structure built from cyclic water tetramers on an insulating NaCl(001) film, which is completely beyond this conventional bilayer picture. A novel bridging mechanism allows the interconnection of water tetramers to form chains, flakes and eventually a two-dimensional extended ice bilayer containing a regular array of Bjerrum D-type defects. Ab initio density functional theory calculations substantiate this bridging growth mode and reveal a striking proton-disordered ice structure. The formation of the periodic Bjerrum defects with unusually high density may have a crucial role as H donor sites in directing multilayer ice growth and in catalysing heterogeneous chemical reactions on water-coated salt surfaces.

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Section: Resultssupporting

confidence: 88%

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confidence: 99%

An unconventional bilayer ice structure on a NaCl(001) film

et al. 2014

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“…Understanding the role of the substrate on the water clustering and on possible ice nucleation processes is considered a challenging and fundamental question, which has been addressed many times using both experimental and theoretical investigation tools [9][10][11][12][13][14][15][16][17][18]. In particular, the cooperativity between surface bonding and hydrogen bonding has been identified as a crucial factor that underlies the stability of the formed structures at metal surface.…”

Section: Introductionmentioning

confidence: 99%

Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh

Ding¹,

Iannuzzi²,

Hutter³

2012

J. Phys.: Condens. Matter

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When a large amount of water is deposited onto a bare h-BN/Rh(111) nanomesh, the formation of ordered and stable nano-ice crystals in the pores has been experimentally observed. The present work proposes different possible models for the structure of the observed clusters, based on density functional theory calculations of two-dimensional water lattices adsorbed on free-standing hexagonal BN. Through the investigation of the electronic properties, the interaction with BN, and the distribution of the molecular dipoles, the most probable two-dimensional arrangement has been identified. Finally, a model is proposed for the nano-ice cluster trapped in the pore of the nanomesh, which constitutes 38 molecules distributed according to the most probable two-dimensional arrangement on free-standing BN. Structural and electronic properties of the optimized nano-ice cluster are also reported, and it is shown that the model is consistent with the experimental observation. AbstractWhen a large amount of water is deposited onto the bare h-BN/Rh(111) nanomesh, the formation of ordered and stable nano-ice crystals in the pores has been experimentally observed. The present work proposes different possible models for the structure of the observed clusters, based on density functional theory calculations of two dimensional water lattices adsorbed on free-standing hexagonal BN. Through the investigation of the electronic properties, the interaction with BN, and the distribution of the molecular dipoles, the most probable two-dimensional arrangement has been identified. Finally, a model is proposed for the nano-ice cluster trapped in the pore of the nanomesh, which is constituted of 38 molecules distributed according to the most probable two-dimensional arrangement on free-standing BN. Structural and electronic properties of the optimized nano-ice cluster are also reported, and it is shown that the model is consistent with the experimental observation. * Electronic address: marcella@pci.uzh.ch

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“…Due to the relative strength and particular directionality of interactions between water molecules, which are delicately balanced against molecule-surface interactions, the structures of water monolayers on various surfaces exhibit surprising diversity. This has been recently demonstrated in scanning tunnelling microscopy (STM) studies [5][6][7][8] , which allow direct visualization of hydrogen bonding networks. The most detailed insight into water adsorption has been achieved for single-crystal metal surfaces, where the structure of water layers is determined mainly by the dimensions of the surface unit cell and the strength of metal-oxygen bonding 6 .…”

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confidence: 98%

Water clustering on nanostructured iron oxide films

et al. 2014

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The adhesion of water to solid surfaces is characterized by the tendency to balance competing molecule-molecule and molecule-surface interactions. Hydroxyl groups form strong hydrogen bonds to water molecules and are known to substantially influence the wetting behaviour of oxide surfaces, but it is not well-understood how these hydroxyl groups and their distribution on a surface affect the molecular-scale structure at the interface. Here we report a study of water clustering on a moiré-structured iron oxide thin film with a controlled density of hydroxyl groups. While large amorphous monolayer islands form on the bare film, the hydroxylated iron oxide film acts as a hydrophilic nanotemplate, causing the formation of a regular array of ice-like hexameric nanoclusters. The formation of this ordered phase is localized at the nanometre scale; with increasing water coverage, ordered and amorphous water are found to coexist at adjacent hydroxylated and hydroxyl-free domains of the moiré structure.

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A one-dimensional ice structure built from pentagons

Cited by 223 publications

References 26 publications

An unconventional bilayer ice structure on a NaCl(001) film

An unconventional bilayer ice structure on a NaCl(001) film

Nano-ice models for the water aggregates observed on the h-BN/Rh(111) nanomesh

Water clustering on nanostructured iron oxide films

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