Direct observation and control of hydrogen-bond dynamics using low-temperature scanning tunneling microscopy

Kumagai, Takashi

doi:10.1016/j.progsurf.2015.04.001

Cited by 45 publications

(29 citation statements)

References 286 publications

(248 reference statements)

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“…Kumagai et al have also performed a number of similar studies of related adsorption systems, and much of this work was reviewed recently. 173 Among other things, their work revealed clear experimental evidence of hydrogen-bond exchange in adsorbed water clusters, 169 in support of earlier theoretical predictions. 167…”

Section: Water At Interfacessupporting

confidence: 59%

“…In this particular case, the ZPE level along the hydrogen bond sits quite a bit above the very small potential energy barrier for proton transfer along the O–O axis. Kumagai et al have also performed a number of similar studies of related adsorption systems, and much of this work was reviewed recently . Among other things, their work revealed clear experimental evidence of hydrogen-bond exchange in adsorbed water clusters, in support of earlier theoretical predictions …”

Section: Simulations and Theory Of Nuclear Quantum Effects In Watermentioning

confidence: 59%

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Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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Nuclear quantum effects influence the structure and dynamics of hydrogen bonded systems, such as water, which impacts their observed properties with widely varying magnitudes. This review highlights the recent significant developments in the experiment, theory and simulation of nuclear quantum effects in water. Novel experimental techniques, such as deep inelastic neutron scattering, now provide a detailed view of the role of nuclear quantum effects in water's 2 properties. These have been combined with theoretical developments such as the introduction of the competing quantum effects principle that allows the subtle interplay of water's quantum effects and their manifestation in experimental observables to be explained. We discuss how this principle has recently been used to explain the apparent dichotomy in water's isotope effects, which can range from very large to almost nonexistent depending on the property and conditions. We then review the latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory. Finally, we identify current challenges and future opportunities in the area.3

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Section: Water At Interfacessupporting

confidence: 59%

Section: Simulations and Theory Of Nuclear Quantum Effects In Watermentioning

confidence: 59%

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

et al. 2016

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“…Much less well investigated is the idea of using a proton transfer reaction to control the conductance of a molecular junction. − In this mechanism, the transfer of the proton between different locations changes the conjugation and thus the conductance state of the molecular bridge. This approach has a number of advantages over the aforementioned mechanisms.…”

mentioning

confidence: 99%

Controlling the Conductance of a Graphene–Molecule Nanojunction by Proton Transfer

2017

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The possibility of using single molecule junctions as components of nanoelectronic devices has motivated intensive experimental and theoretical research on the underlying transport mechanism in these systems. In this Letter, we investigate from a theoretical perspective intramolecular proton transfer reactions as a mechanism for controlling the conductance state of graphene-based molecular junctions. Employing a methodology that combines first-principles electronic structure methods with transport approaches, we show that the proton transfer reaction proceeds via a stepwise mechanism, giving rise to several tautomers with different conductance states. The analysis reveals that the relative stability of the tautomers as well as the energy barrier for their interconversion can be controlled by means of an external electrostatic field, which provides a mechanism for switching the nanojunction.

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“…Ice melts under compression and freezes again when the pressure is relieved, evidencing extraordinary recoverability of O:H-O bond21. Hydrogen bond interaction potential, typical double-well potentials of the symmetrical22 and the asymmetrical23 forms, is still under debate.…”

mentioning

confidence: 99%

Hydrogen-bond potential for ice VIII-X phase transition

Zhang

Chen

2016

Sci Rep

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Repulsive force between the O-H bonding electrons and the O:H nonbonding pair within hydrogen bond (O-H:O) is an often overlooked interaction which dictates the extraordinary recoverability and sensitivity of water and ice. Here, we present a potential model for this hidden force opposing ice compression of ice VIII-X phase transition based on the density functional theory (DFT) and neutron scattering observations. We consider the H-O bond covalent force, the O:H nonbond dispersion force, and the hidden force to approach equilibrium under compression. Due to the charge polarization within the O:H-O bond, the curvatures of the H-O bond and the O:H nonbond potentials show opposite sign before transition, resulting in the asymmetric relaxation of H-O and O:H (O:H contraction and H-O elongation) and the H+ proton centralization towards phase X. When cross the VIII-X phase boundary, both H-O and O:H contract slightly. The potential model reproduces the VIII-X phase transition as observed in experiment. Development of the potential model may provide a choice for further calculations of water anomalies.

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Direct observation and control of hydrogen-bond dynamics using low-temperature scanning tunneling microscopy

Cited by 45 publications

References 286 publications

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

Controlling the Conductance of a Graphene–Molecule Nanojunction by Proton Transfer

Hydrogen-bond potential for ice VIII-X phase transition

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