Growth of intact water ice on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>Ru</mml:mi><mml:mo>(</mml:mo><mml:mn>0001</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>between 140 and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>160</mml:mn><mml:mspace width="0.3em" /><mml:mi mathvariant="normal">K</mml:mi></mml:mrow></mml:math>: Experiment and density-functional theory calculations

Haq, S.; Clay, C.; Darling, George R.; Zimbitas, Georgina; Hodgson, A.

doi:10.1103/physrevb.73.115414

Cited by 126 publications

(113 citation statements)

References 46 publications

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“…Faradzhev et al [65] reported very high cross sections and low threshold energies for electron impact induced dissociation of water molecules, which supports the beam damage hypothesis in previous experimental works [19,42]. Very recently, a combined experimental and theoretical effort [66] proved unambiguously that intact water may grow on Ru(0001) and explained a number of seemingly contradicting results with a new model for water adsorption. In this model, chains of flat lying (the preferential arrangement for single-molecule adsorption) and "H-down" water molecules are embedded in a honeycomb network of hydrogen bond water, retaining the hexagonal, honeycomb oxygen backbone consistent with the (…”

Section: Water Adsorption On Ru(0001)supporting

confidence: 54%

Chemistry at surfaces: from ab initio structures to quantum dynamics

et al. 2007

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Recent years have witnessed an ever growing interest in theoretically studying chemical processes at surfaces. Apart from the interest in catalysis, electrochemistry, hydrogen economy, green chemistry, atmospheric and interstellar chemistry, theoretical understanding of the molecule-surface chemical bonding and of the microscopic dynamics of adsorption and reaction of adsorbates are of fundamental importance for modeling known processes, understanding new experimental data, predicting new phenomena, controlling reaction pathways. In this work, we review the efforts we have made in the last few years in this exciting field. We first consider the energetics and the structural properties of some adsorbates on metal surfaces, as deduced by converged, first-principles, plane-wave calculations within the slab-supercell approach. These studies comprise water adsorption on Ru(0001), a subject of very intense debate in the past few years, and oxygen adsorption on aluminum, the prototypical example of metal passivation. Next, we address dynamical processes at surfaces with classical and quantum methods. Here the main interest is in hydrogen dynamics on metallic and semi-metallic surfaces, because of its importance for hydrogen storage and interstellar chem- istry. Hydrogen sticking is studied with classical and quasi-classical means, with particular emphasis on the relaxation of hot-atoms following dissociative chemisorption. Hot atoms dynamics on metal surfaces is investigated in the reverse, hydrogen recombination process and compared to Eley-Rideal dynamics. Finally, Eley-Rideal, collision-induced desorption, and adsorbate-induced trapping are studied quantum mechanically on a graphite surface, and unexpected quantum effects are observed.

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Section: Water Adsorption On Ru(0001)supporting

confidence: 54%

Chemistry at surfaces: from ab initio structures to quantum dynamics

et al. 2007

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“…The branching between low-and high-temperature TD maxima depends on the heating rate; the center of gravity is shifted to the second maximum for slow heating. The current interpretation of this unusual behavior based on DFT calculations, vibrational spectroscopy and low-energy electron diffraction (LEED) [19][20][21][22] is that the molecularly chemisorbed water layer corresponding to the low-temperature (= 1 st ) TD peak is a metastable state. It can transform into a more strongly bound partially dissociated layer corresponding to the high-temperature TD maximum which consists of H 2 O + OH + H (D 2 O + OD + D, see, e.g., Fig.…”

Section: Beam Induced Conversion Of Water Layers Onmentioning

confidence: 99%

“…Essentially, this so-called bilayer was obtained by cutting one layer out of hexagonal bulk ice and putting it on a surface. In the meantime this picture has been modified, including also «H-down» molecules with one hydrogen directed towards the substrate, which probably is slightly more stable than H-up [19][20][21][22]. Very recently it has been proposed that arranging both above types (for type II exclusively H-down) in chains instead of hexagons could increase the binding energy even further [22].…”

Section: Beam Induced Conversion Of Water Layers Onmentioning

confidence: 99%

“…In a later publication this ratio had been changed to 5:3 in order to fit XPS results [25]. The low chemisorption energy of the molecular layer and the resulting «nonwetting» argument of [24,25] have been questioned on the basis of more refined DFT calculations and experiments (see, e.g., [22] and references therein). There is agreement now that for both H 2 O and D 2 O the pure layers before the start of desorption are molecular, i.e., water does wet the Ru surface.…”

Section: O + Oh + H (D 2 O + Od + D)mentioning

confidence: 99%

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Electronically induced modification of thin layers on surfaces

Bauer

Neppl

Menzel

et al. 2007

Low Temperature Physics

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Interactions of thermally and electronically stimulated reactions in thin layers on surfaces are investigated. For self-assembled monolayers, thermal activation promotes many processes primarily induced by electronic excitations. We demonstrate that the film temperature is an important parameter for steering these reactions towards different final products. Using chemisorbed water on Ru(001) as an example, we investigate how the products of an irradiation induced reaction catalyze thermally stimulated dissociation of water molecules. PACS

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“…[1][2][3][4][5][6][7][8][9][10][11][12] At large water coverage, the determination of the most stable structures of the water adlayer becomes a quite challenging task. This is mainly due to the interplay between two interactions of similar strengths: the intermolecular hydrogen-bond ͑H bond͒ and the water-metal interaction.…”

Section: Introductionmentioning

confidence: 99%

Substrate-induced cooperative effects in water adsorption from density functional calculations

et al. 2010

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Density functional theory calculations are used to investigate the role of substrate-induced cooperative effects on the adsorption of water on a partially oxidized transition-metal surface, O͑2 ϫ 2͒ / Ru͑0001͒. Focusing particularly on the dimer configuration, we analyze the different contributions to its binding energy. A significant reinforcement of the intermolecular hydrogen bond ͑H bond͒, also supported by the observed frequency shifts of the vibration modes, is attributed to the polarization of the donor molecule when bonded to the Ru atoms in the substrate. This result is further confirmed by our calculations for a water dimer interacting with a small Ru cluster, which clearly show that the observed effect does not depend critically on fine structural details and/or the presence of coadsorbates. Interestingly, the cooperative reinforcement of the H bond is suppressed when the acceptor molecule, instead of the donor, is bonded to the surface. This simple observation can be used to rationalize the relative stability of different condensed structures of water on metallic substrates.

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Growth of intact water ice onRu(0001)between 140 and160K: Experiment and density-functional theory calculations

Cited by 126 publications

References 46 publications

Chemistry at surfaces: from ab initio structures to quantum dynamics

Chemistry at surfaces: from ab initio structures to quantum dynamics

Electronically induced modification of thin layers on surfaces

Substrate-induced cooperative effects in water adsorption from density functional calculations

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