Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice.

  title={Vibrational states of a water molecule in a nano-cavity of beryl crystal lattice.},
  author={Elena S Zhukova and Victor I. Torgashev and Boris P. Gorshunov and Vladimir V. Lebedev and Gil'man S. Shakurov and Reinhard K. Kremer and Efim V. Pestrjakov and Victor G. Thomas and Dimitry A Fursenko and Anatoly S. Prokhorov and Martin Dressel},
  journal={The Journal of chemical physics},
  volume={140 22},
Low-energy excitations of a single water molecule are studied when confined within a nano-size cavity formed by the ionic crystal lattice. Optical spectra are measured of manganese doped beryl single crystal Mn:Be3Al2Si6O18, that contains water molecules individually isolated in 0.51 nm diameter voids within the crystal lattice. Two types of orientation are distinguished: water-I molecules have their dipole moments aligned perpendicular to the c axis and dipole moments of water-II molecules are… 

Figures and Tables from this paper

Vibrational states of nano-confined water molecules in beryl investigated by first-principles calculations and optical experiments.
Using quantum mechanical calculations within density functional theory, this work provides a comprehensive analysis of infrared-active excitation of water molecules confined in nanocages of a beryl crystal lattice and elucidate the applicability and efficiency of a combined experimental and computational approach.
Dielectric ordering of water molecules arranged in a dipolar lattice
Measurements of the temperature-dependent dielectric permittivity, pyrocurrent, electric polarization and specific heat that indicate an order-disorder ferroelectric phase transition at T0 ≈ 3 K in the water dipolar lattice are presented.
Infrared spectroscopy of an endohedral water in fullerene.
An infrared absorption spectroscopy study of the endohedral water molecule in a solid mixture of H2O@C60 and C60 was carried out at liquid helium temperature and the finite amplitudes of the pure v1 and v2 vibrational transitions are consistent with the interaction of the water molecule dipole moment with a lattice-induced electric field.
Quantum behavior of water nano-confined in beryl.
The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations, in remarkable agreement with the 5 K deep inelastic neutron scattering measured value.
Broadband spectroscopy of H2O molecule confined in nano-cages of crystal lattice: Low-energy dynamics and incipient ferroelectric behavior
Broadband (1 Hz to 100 THz) dielectric response of water-containing beryl crystals was measured at temperatures from 300 K down to 0.3 K. The low-energy dynamics of H2O molecules confined within
Effect of fine-tuning pore structures on the dynamics of confined water.
It is concluded that very small differences in the size and structure of the pores and the orientation of theWater molecule in these minerals result in changes in the potential of the water protons and drasticChanges in the confined water dynamics.
Terahertz dynamics of nanoconfined water molecules
We performed spectroscopic studies of water-containing beryl crystals. At terahertz frequencies, we observed a strongly temperature-dependent spectral feature, corresponding to a collective
Atomic resolution imaging of beryl: an investigation of the nano‐channel occupation
The first experiments using atomic resolution scanning transmission electron microscope imaging (STEM) to investigate the channel occupation in beryl are presented and it is suggested that some or all of the atoms that are visible in the channels are Fe ions.
Rotational and Vibrational Excitations of a Single Water Molecule by Inelastic Electron Tunneling Spectroscopy.
The results demonstrate a potential method to measure the dynamic behavior of a single molecule confined in a tunneling junction, where the molecule-substrate interaction can be purposely tuned.
FTIR spectroscopy of D2O and HDO molecules in the c-axis channels of synthetic beryl
Abstract This paper presents the results of Fourier transform infrared (FTIR) spectroscopy of a synthetic beryl, containing D2O molecules in its c-axis channels, which we synthesized under


The orientation and vibrational states of H2O in synthetic alkali-free beryl
Abstract The polarized single-crystal Raman spectra of synthetic H2O-containing alkali-free beryl were recorded at room and low temperatures, and the polarized single-crystal IR spectra at room
Raman investigation of H2O molecule and hydroxyl groups in the channels of hemimorphite
Abstract Single-crystal polarized Raman spectra (40 to 4000 cm.1 at 4 ≤ T ≤ 860 K) were measured for hemimorphite, Zn4Si2O7(OH)2·H2O, to determine the behavior of H2O molecules and OH groups in the
Water conduction through the hydrophobic channel of a carbon nanotube
Observations suggest that carbon nanotubes, with their rigid nonpolar structures, might be exploited as unique molecular channels for water and protons, with the channel occupancy and conductivity tunable by changes in the local channel polarity and solvent conditions.
Quantum Behavior of Water Molecules Confined to Nanocavities in Gemstones.
In the present case of well-defined and highly symmetric nanocavities, the observed fine structure can be explained by macroscopic tunneling of the H2O molecules within a six-fold potential caused by the interaction of the molecule with the cavity walls.
Water-filled single-wall carbon nanotubes as molecular nanovalves.
It is found that the resistivity of water-SWNTs exhibits a significant increase in gas atmospheres below a critical temperature Tc, at which a particular type of atmospheric gas molecule enters the SWNTs in an on-off fashion.
Anisotropic dynamics of water ultraconfined in macroscopically oriented channels of single-crystal beryl: a multifrequency analysis.
The dynamic properties of water in beryl are investigated, finding that vibrations parallel to the c-axis channels are significantly more hindered than those perpendicular to the channels, and the resolution of the apparent contradiction between the inelastic neutron and dielectric spectroscopic results remains uncertain.
Evidence for an anomalous quantum state of protons in nanoconfined water
Deep inelastic neutron scattering provides a means of directly and accurately measuring the momentum distribution of protons in water, which is determined primarily by the proton ground-state wave
Channel occupancy in an alkali-poor beryl from Serra Branca (Goias, Brazil): Spectroscopic characterization
Abstract Spectroscopic (micro FTIR, Raman, MAS NMR) and mass spectroscopic techniques have been used to examine, on both single-crystal and powder samples, the behavior of H2O and CO2 molecules in
A Single Molecule of Water Encapsulated in Fullerene C60
The structure of H2O@C60 was determined by single-crystal x-ray analysis, along with its physical and spectroscopic properties, and the relatively simple method was developed to close the cage and encapsulate water.