Chiral Distortion of Confined Ice Oligomers (<i>n</i> = 5,6)

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

doi:10.1021/la302561r

Cited by 15 publications

(25 citation statements)

References 35 publications

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“…Detailed characterization of all the simulated systems is reported in ref. [14]. Since in the pore the N lone pairs are polarized towards Rh, the adsorption of the water monomer is quite different from what are observed on the wire or on free-standing BN.…”

Section: Intercalated Atomic Hmentioning

confidence: 91%

“…The characterization of the optimized interface systems by the simulation of STM images within the Tersoff-Hamann approximation [13] allows direct comparison of our results with experiment. [14] …”

Section: Methodsmentioning

confidence: 99%

“…The modulation of the work function is an important feature of the nanomesh, because the gradient at the rim of the pore is considered to be responsible for the observed trapping of molecules. [14] To understand the origin of the three protrusions appearing on the experimental STM topography images after dosing water, we optimized and characterized different water clusters in the pore, on the rim, and on the wire. Detailed characterization of all the simulated systems is reported in ref.…”

Section: Intercalated Atomic Hmentioning

confidence: 99%

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Investigation of h -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen

Ding

Iannuzzi

Hutter

2011

Chimia

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Recent STM experiments show that by exposing h-BN/Rh(111) nanomesh to water or atomic hydrogen interesting phenomena can be observed. We investigated by Density Functional Theory (DFT) the structure of bare nanomesh as well as in the presence of water clusters and atomic hydrogen. Our simulations allow the correct interpretation of the observed modifications of the STM topography under different tested conditions. For example, we could determine that the frequently observed three protrusions within the pore appearing in STM images obtained after dosing small amounts of water, are most likely determined by water hexamers. We also could confirm that the flattening of the h-BN overlayer after dosing atomic hydrogen is determined by the intercalation of the latter between BN and metal, which prevents the effective binding between N and Rh.256 CHIMIA 2011, 65, No. 4 Laureates: awards and Honors, sCs FaLL Meeting 2010 (111) nanomesh to water or atomic hydrogen interesting phenomena can be observed. We investigated by Density Functional Theory (DFT) the structure of bare nanomesh as well as in the presence of water clusters and atomic hydrogen. Our simulations allow the correct interpretation of the observed modifications of the STM topography under different tested conditions. For example, we could determine that the frequently observed three protrusions within the pore appearing in STM images obtained after dosing small amounts of water, are most likely determined by water hexamers. We also could confirm that the flattening of the h-BN overlayer after dosing atomic hydrogen is determined by the intercalation of the latter between BN and metal, which prevents the effective binding between N and Rh.

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Section: Intercalated Atomic Hmentioning

confidence: 91%

Section: Methodsmentioning

confidence: 99%

Section: Intercalated Atomic Hmentioning

confidence: 99%

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Investigation of h -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen

Ding

Iannuzzi

Hutter

2011

Chimia

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“…[19][20][21][22] In this work, we present three significant examples of the effects of corrugation and of mediated interaction with the metal on chemical processes leading to the functionalisation of the nanomesh. The first example is the adsorption of a highly symmetric molecule (hexa-iodo-cyclohexa-phenylene), which undergoes a specific pattern in dehalogenation that can only be understood in connection with the underlying template.…”

Section: Introductionmentioning

confidence: 99%

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

Bacle

Seitsonen

Iannuzzi

et al. 2014

Chimia

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Nanotechnology, in order to become ultimately efficient, requires achieving the construction of elemental structures at the atomistic precision. One way toward this goal is using templated surfaces as support for directed synthesis. The nanomesh, a single-atom thick layer of hexagonal boron nitride on Rh(111) [Corso et al., Science 2004, 303, 217], has appeared as one candidate that provides a periodically corrugated structure on the nanometre scale. We present density functional theory studies where we investigate various properties of the nanomesh, ranging from intrinsic defects to covalent functionalisation with hydroxyl radicals. Further we study selective dehalogenation of an organic molecule (I6-CHP) on the nanomesh. This molecule adsorbs at particular sites of the template and has been activated for C-C coupling in recent experiments via dissociation of its halogen ligands. In all cases we find explicit templating effects, either in full agreement with experimental studies or predicting novel phenomena. The studies are evidence for the predictive power of modern electronic structure simulations and the insight that can be gained when used together with experiments on complex chemical structures.

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“…In our previous works [3,7,8], we have described small aggregates of water molecules adsorbed on the nanomesh when little amount of water is deposited. We have optimized and characterized the structure and the electronic properties of several water clusters (up to 6 molecules) located in the pore and on the wire of the nanomesh.…”

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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Chiral Distortion of Confined Ice Oligomers (n = 5,6)

Cited by 15 publications

References 35 publications

Investigation of h -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen

Investigation of h -BN/Rh(111) Nanomesh Interacting with Water and Atomic Hydrogen

Chemical Reactions on Metal-supported Hexagonal Boron Nitride Investigated with Density Functional Theory

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

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