Search

NaCl solvation turns the fS portion molecules into the hydrating supersolid phase by ionic polarization and leaves the rest fO portion ordinary. Polarization shortens and stiffens the HO bond and does the O:H nonbond contrastingly in the supersolid. Water absorbs energy by HO cooling contraction in the quasisolid phase during the transition from Liquid to Quasisolid and then Ice The solution R drops with the fO loss till zero corresponding to 10 water molecules that saturates the solvation per solute at least. The polarization-weakening of the O H nonbonds lowers the TN to 253 K or below of the supersolid phase.

Although the phase of water has extensively investigated whether there exists a defect distorting only locally the structure still under debate. Here we report a localized 5775 defect phase presented in the double layer ice on the Au (111) surface, which is a metastable structure with 5- and 7-membered rings compared with a perfect hexagonal one. Without altering the total number of the hydrogen bonds of the ice, the defect only introduces 0.08 {\AA} molecular displacement and 3.27% interaction energy change outside the defected area. Such defect also exists without Au support but causes a larger lattice relaxation or smaller interaction energy change. The excessively high barrier as well as the low quantum tunneling and thermodynamic probabilities hinder the formation of the defect by post-grown isomerization from the perfect to the defected structure. This finding indicates that the defected ice is stable, and the defect can be formed during the ice growth stage., Comment: 12 pages, 2 figures

The segmental specific heat ratio of the couple hydrogen bond defines not only the phase of Vapor, Liquid, Ice I and XI phase with a quasisolid phase that shows the negative thermal extensibility but uniquely the slope of density of water ice in different phases. Ice floats because H-O contracts less than O:H expands in the QS phase at cooling., Comment: 6 pages, 4 figures

The inter oxygen repulsion opposes compression minimizing the compressibility. Polarization enlarges the bandgap and the dielectric permittivity of water ice by raising the nonbonding states above the Fermi energy. Progress evidences the efficiency and essentiality of the coupled hydrogen bonding and electronic dynamics in revealing the core physics and chemistry of water ice, which could extend to other molecular crystals such as energetic materials., Comment: 15 k words, 118 refs, 17 figures

The presence of the nonbonding XH tension constrains and the presence of the anti or super hydrogen bond fosters the explosion in aqueous alkali and molten alkali halides; the combination of the coupled hydrogen bond and the repulsive anti or super hydrogen bond not only stabilzes the structure but also stores energy of the energetic molecular assemblies by shortening all covalent bonds., Comment: 4 figure, 3500 works

A sequential of concepts developed in last decade has enabled a resolution to multiple anomalies of water ice and its low-dimensionality, particularly. Developed concepts include the coupled hydrogen bond oscillator pair, segmental specific heat, three-body coupling potentials, quasisolidity, and supersolidity. Resolved anomalies include ice buoyancy, ice slipperiness, water skin toughness, supercooling and superheating at the nanoscale, etc. Evidence shows consistently that molecular undercoordination shortens the HO bond and stiffens its phonon while undercoordination does the OH nonbond contrastingly associated with strong lone pair polarization, which endows the low-dimensional water ice with supersolidity. The supersolid phase is hydrophobic, less dense, viscoelastic, thermally more diffusive and stable, having longer electron and phonon lifetime. The equal number of lone pairs and protons reserves the configuration and orientation of the coupled hydrogen bond bonds and restricts molecular rotation and proton hopping, which entitles water the simplest, ordered, tetrahedrally-coordinated, fluctuating molecular crystal covered with a supersolid skin. The hydrogen bond segmental cooperativity and specific-heat disparity form the soul dictating the extraordinary adaptivity, reactivity, recoverability, sensitivity of water ice when subjecting to physical perturbation. It is recommended that the premise of hydrogen bonding and electronic dynamics would deepen the insight into the core physics and chemistry of water ice., Comment: 11.7 k words, 13 figures,115 refs. Chinese Physics B 2020

Atomic undercoordination, charge injection, mechanical and thermal activation mediate the properties of a material intrinsically by bond relaxation from one equilibrium to another while the phonon spectrometrics probes the ever-unexpected information of the binding energy density, atomic cohesive energy, single bond force constant, crystal elastic modulus, Debye temperature and the abundance-length-stiffness transition of bonds under perturbation., Comment: 39 k Words, 41 figs, 371 refs

Atomic undercoordination fascinates defects, surfaces, and nanostructures in electronic binding energy, lattice oscillation frequency, elasticity and plasticity (IHPR), thermal stability, photon emisibility, reactivity, dielectrics, super-hydrophobicity, spin-resolved topological edge and monolayer high-TC superconductivity, etc., through local bond contraction, quantum entrapment and polarization., Comment: 33 pages 15 figure, Nanomaterials science 2020

This work reviews the progress in STM/S, XPS, NEXFAS, SFG, DPS, ultrafast UPS and FTIR observations and quantum theory calculations on the bond/electron/phonon correlation in the supersolid phase derived by molecular undercoordination (confinement) and aqueous charge injection.

A combination of the temporally and spatially resolved phonon spectroscopy has enabled calibration of hydrogen bond transition from the vibration mode of heavy water to the core/shelled nanodroplet and the subnanosized ionic hydration shell in terms of phonon abundance/lifetime/stiffness. It is uncovered that charge injection by salt solvation and skin formation by molecular undercoordination (often called confinement) share the same supersolidity of HO (DO as a probe) bond contraction, O:H elongation, and electron polarization. The bond transition stems the solution viscosity, surface stress, and slows down the molecular dynamics. The skin reflection further hinders phonon energy dissipation and thus lengthens the phonon lifetime of the nanodroplet.

Charge injection in terms of anions, cations, electrons, lone pairs, protons, and molecular dipoles by acid,base, salt and organic molecular solvation mediates the O:HO bonding network and properties of the solution through O:H formation, HH fragillization, O:=:O compression, electrostatic polarization, H2O dipolar shielding, and solute/solute interaction, Comment: 45 pages. arXiv admin note: substantial text overlap with arXiv:1811.11827

We resolved the hydrogen bond transition from the mode of ordinary water to its hydration in terms of its phonon stiffness (vibration frequency shift), order of fluctuation (line width), and number fraction (phonon abundance) upon chage injection by solvation., Comment: 20 pages

We examined O:H-O bond relaxation under compression,heating,molecular undercoordination and claimed a universal resolution to the best-known mysteries of water ice such as ice foating, ice slipperiness, relegation and warm water cools faster. progress shows that O:H-O bond segmental disparity and O-O repulsivity form the soul dictating the extraordinary adaptivity, cooperativity, recoverability, and sensitivity of water and ice., Comment: 42 k words, 411 Refs, 65 figures, 10 tables

We investigated the bond, electronic and magnetic behavior of adsorption Yttrium atoms on Lithium (110) surface using a combination of Bond-order-length-strength(BOLS) correlation and density-functional theory(DFT). We found that adsorption Y atoms on Li(110) surfaces form two-dimensional (2D) geometric structures of hexagon, nonagon, solid hexagonal, quadrangle and triangle. The consistent with the magnetic moment are 6.66{\mu}B, 5.54{\mu}B, 0.28{\mu}B, 1.04{\mu}B, 2.81{\mu}B, respectively. In addition, this work could pave the way for design new 2D metals electronic and magnetic properties.

We investigated the mechanism of Na/Ta(110) and Ta/Na(110) interfaces using a combination of bond band barrier (BBB) and zone selective electron spectroscopy (ZES) correlation. We found that 7/9 ML and 8/9 ML Ta metal on a Na(110) surface form one dimensional (1D) chain and two dimensional (2D) ring structures, respectively. Moreover, we show that on Na(110), the Ta-induced Na(110) surface binding energy (BE) shifts are dominated by quantum entrapment. On the contrary, on a Ta(110) surface, the Na-induced Ta(110) surface BE shifts are dominated by polarization. Thus, the BBB and ZES strategy could potentially be used for designing 1D and 2D metals with desired structures and properties.