Nano‐ice on Boron Nitride Nanomesh: Accessing Proton Disorder

Ma, Haifeng; Brugger, Thomas; Berner, Simon; Ding, Yun; Iannuzzi, Marcella; Hutter, Jürg; Osterwalder, Jürg; Greber, Thomas

doi:10.1002/cphc.200900857

Cited by 40 publications

(65 citation statements)

References 24 publications

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“…In ref. [6], we already showed that 42 water molecules extracted from the M4 model, without any relaxation, generate a local modulation of the electrostatic potential which closely resembles the experimental observation. Here, 38 M4 water molecules are optimized in the pore of the nanomesh, and the simulated STM image are in agreement with the experiment, where spots of different brightness identify molecules at different height.…”

Section: Discussionsupporting

confidence: 79%

“…By standard structure optimization, the overlayer corrugates and forms the characteristic pore and wire regions, where the pore is a hexagonal- The actual number of water molecules in the pore might also affect the final structure. From the experimental data we know that there should be (20±5) per layer [6], therefore 38 molecules is in the right range. It is even possible that molecules move fast from the cluster to the wire and in the opposite direction, thus changing the conditions at the rim.…”

Section: B Water Cluster On the Nanomeshmentioning

confidence: 97%

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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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Section: Discussionsupporting

confidence: 79%

Section: B Water Cluster On the Nanomeshmentioning

confidence: 97%

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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“…Results on the h-BN/Cu(111) systems have been reported within an extended study on several TMs [21]. More theoretical work on these systems is available in the context of additional molecular interactions (water on h-BN/Rh(111) [64,65], metal atoms on h-BN/Rh(111) [27,66], hydrogen adsorption and intercalation [18,67]), and in direct connection with experiments [2,5,10,19,23,68].…”

Section: H-bn/metal Interfacementioning

confidence: 95%

Hexagonal boron nitride on transition metal surfaces

et al. 2013

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We validate a computational setup based on density functional theory to investigate hexagonal boron nitride (h-BN) monolayers grown on different transition metals exposing hexagonal surfaces. An extended assessment of our approach for the characterization of the geometrical and electronic structure of such systems is performed. Due to the lattice mismatch with the substrate, the monolayers can form Moiré-type superstructures with very long periodicities on the surface. Thus, proper models of these interfaces require very large simulation cells (more than 1,000 atoms) and an accurate description of interactions that are modulated with the specific registry of h-BN on the metal. We demonstrate that efficient and accurate calculations can be performed in such large systems using Gaussian basis sets and dispersion corrections to the (semi-)local density functionals. Four different metallic substrates, Rh(111), Ru(0001), Cu(111), and Ni(111), are explicitly considered, and the results are compared with previous experimental and computational studies.

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“…Such inhomogeneity can lead to the formation of distinct nanometre-scale water structures, as observed on a boron nitride nanomesh 18 , or can disrupt the formation of an ordered phase, as observed on stepped Pt surfaces 19 . On oxide surfaces, an inhomogeneous distribution of defects or the presence of different facets can lead to a strongly varying distribution of OH groups, creating large variations in hydrophilicity over short length scales 16 .…”

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confidence: 99%

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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Nano‐ice on Boron Nitride Nanomesh: Accessing Proton Disorder

Cited by 40 publications

References 24 publications

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

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

Hexagonal boron nitride on transition metal surfaces

Water clustering on nanostructured iron oxide films

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