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The proton mean kinetic energy, Ke(H), of water confined in nanocavities of beryl (Be3Al2Si6O18) at 5 K was obtained by simulating the partial vibrational density of states from density functional theory based first-principles calculations. The result, Ke(H) = 104.4 meV, is in remarkable agreement with the 5 K deep inelastic neutron scattering (DINS) measured value of 105 meV. This is in fact the first successful calculation that reproduces an anomalous DINS value regarding Ke(H) in nano-confined water. The calculation indicates that the vibrational states of the proton of the nano-confined water molecule distribute much differently than in ordinary H2O phases, most probably due to coupling with lattice modes of the hosting beryl nano-cage. These findings may be viewed as a promising step towards the resolution of the DINS controversial measurements on other H2O nano-confining systems, e.g., H2O confined in single and double walled carbon nanotubes. [ABSTRACT FROM AUTHOR]

The mean atomic kinetic energies of the proton, Ke(H), and of the deuteron, Ke(D), were calculated in moderate and strongly hydrogen bonded (HB) systems, such as the ferro-electric crystals of the KDP type (XH2PO4, X = K, Cs, Rb, Tl), the DKDP (XD2PO4, X = K, Cs, Rb) type, and the X3H(SO4)2 superprotonic conductors (X = K, Rb). All calculations utilized the simulated partial phonon density of states, deduced from density functional theory based first-principle calculations and from empirical lattice dynamics simulations in which the Coulomb, short range, covalent, and van der Waals interactions were accounted for. The presently calculated Ke(H) values for the two systems were found to be in excellent agreement with published values obtained by deep inelastic neutron scattering measurements carried out using the VESUVIO instrument of the Rutherford Laboratory, UK. The Ke(H) values of the M3H(SO4)2 compounds, in which the hydrogen bonds are centro-symmetric, are much lower than those of the KDP type crystals, in direct consistency with the oxygen-oxygen distance ROO, being a measure of the HB strength. [ABSTRACT FROM AUTHOR]

Nuclear resonance fluorescence (NRF) excited with continuous electron bremsstrahlung from the 4.3 MV Stuttgart Dynamitron accelerator can be an alternative nondestructive approach in determining the 13C content in isotopic diamonds. Results support a previous calibration derived from Raman scattering and the destructive determination of the 13C content observed using mass spectroscopy. The NRF method has general application, such as determining the isotope and chemical composition of many bulk samples. It has no noticeable effect on samples, unlike other nuclear methods.

Reflection electron energy loss spectra from some insulating materials (CaCO3, Li2CO3, and SiO2) taken at relatively high incoming electron energies (5-40 keV) are analyzed. Here, one is bulk sensitive and a well-defined onset of inelastic excitations is observed from which one can infer the value of the band gap. An estimate of the band gap was obtained by fitting the spectra with a procedure that includes the recoil shift and recoil broadening affecting these measurements. The width of the elastic peak is directly connected to the mean kinetic energy of the atom in the material (Doppler broadening). The experimentally obtained mean kinetic energies of the O, C, Li, Ca, and Si atoms are compared with the calculated ones, and good agreement is found, especially if the effect of multiple scattering is taken into account. It is demonstrated experimentally that the onset of the inelastic excitation is also affected by Doppler broadening. Aided by this understanding, we can obtain a good fit of the elastic peak and the onset of inelastic excitations. For SiO2, good agreement is obtained with the well-established value of the band gap (8.9 eV) only if it is assumed that the intensity near the edge scales as (E - Egap)1.5. For CaCO3, the band gap obtained here (7 eV) is about 1 eV larger than the previous experimental value, whereas the value for Li2CO3 (7.5 eV) is the first experimental estimate. [ABSTRACT FROM AUTHOR]

The momentum distributions of C atoms in polycrystalline diamond (produced by chemical vapor deposition) and in highly oriented pyrolitic graphite (HOPG) are studied by scattering of 40 keV electrons at 135°. By measuring the Doppler broadening of the energy of the elastically scattered electrons, we resolve a Compton profile of the motion of the C atoms. The aim of the present work is to resolve long-standing disagreements between the calculated kinetic energies of carbon atoms in HOPG and in diamond films and the measured ones, obtained both by neutron Compton scattering (NCS) and by nuclear resonance photon scattering (NRPS). The anisotropy of the momentum distribution in HOPG was measured by rotating the HOPG sample relative to the electron beam. The obtained kinetic energies for the motion component along, and perpendicular to, the graphite planes were somewhat higher than those obtained from the most recent NCS data of HOPG. Monte Carlo simulations indicate that multiple scattering adds about 2% to the obtained kinetic energies. The presence of different isotopes in carbon affects the measurement at a 1% level. After correcting for these contributions, the kinetic energies are 3%-6% larger than the most recent NCS results for HOPG, but 15%-25% smaller than the NRPS results. For diamond, the corrected direction-averaged kinetic energy is ≈ 6% larger than the calculated value. This compares favorably to the ≈25% discrepancy between theory and both the NCS and NRPS results for diamond. [ABSTRACT FROM AUTHOR]

We calculated the kinetic energies of the H-atom in ice Ih between 5 and 269 K and in water in the range 293–673 K. To do so we used the literature optical vibration frequencies of ice and water of the different phases assuming the harmonic approximation and decoupling between the degrees of freedom of translation, rotation (libration), and internal vibrations. Apart for ice at 269 K, good agreement was obtained with published experimental values for both cases. Similar agreement with experiment was found for the case of water confined in 14 Å diameter carbon nanotubes at 268 K. However, serious deviations from measured values were found in nanotube water in the range 5–230 K. Possible reasons for those deviations are discussed. [ABSTRACT FROM AUTHOR]

A critical examination of recent elastic electron scattering reports on H-containing samples is carried out. We show that all results are consistent with the conclusion that no anomaly exists in the measured e-H scattering intensities as compared to e-scattering from other light atoms such as D or C. The scattering results are, in fact, in agreement with the classical Rutherford formula and there is no need to invoke short-lived quantum entanglement of the protons to explain the existing data. The neutron-proton scattering intensities on H-containing samples were also examined and found to agree with standard cross sections. Also no theoretical evidence was found supporting the existence of the reported anomalies. [ABSTRACT FROM AUTHOR]

Recent quasielastic electron scattering experiments on some molecular gases at Ee≥1.8 keV have shown that the scattering is from single isotopes of the atomic components of the gas. The scattered electron lines at definite angles are Doppler broadened by the instantaneous kinetic energy (KE) of the scattering atoms. We calculated the KE of the scattering atoms by accounting for translation, rotation, and all normal modes of vibrations of the molecule. The results reveal some large and fundamental differences from literature estimates. [ABSTRACT FROM AUTHOR]