DFT study of hydrogen storage in Pd-decorated C60 fullerene

Hydrogen storage reactions on Pd-doped C₆₀ fullerene are investigated by using the state-of-the-art density functional theory calculations. The Pd atom prefers to bind at the bridge site between two hexagonal rings, and can bind up to four hydrogen molecules with average adsorption energies of 0.61, 0.45, 0.32, and 0.21 eV per hydrogen molecule. With no metal clustering, the system gravimetric capacities are expected to be as large as 5.8 wt%. While the desorption activation barriers of the complexes nH₂ + Pd–C₆₀ with n = 1 are outside the department of energy (DOE) domain (?0.2 to ?0.6 eV), the desorption activation barriers of the complexes nH₂ + Pd–C₆₀ with n = 2–4 are inside this domain. While the interaction of 1H₂ with Pd + C₆₀ is irreversible at 459 K, the interaction of 2H₂ with Pd + C₆₀ is reversible at 529 K. The hydrogen storage of the irreversible 1H₂ + Pd–C₆₀ and reversible 2H₂ + Pd–C₆₀ interactions are characterised in terms of densities of states, infrared, Raman, and proton magnetic resonance spectra, electrophilicity, and statistical thermodynamic stability.     

Onset of quark-hadron duality in pion electroproduction

A large data set of charged-pion (pi+/-) electroproduction from both hydrogen and deuterium targets has been obtained spanning the low-energy residual-mass region. These data conclusively show the onset of the quark-hadron duality phenomenon, as predicted for high-energy hadron electroproduction. We construct several ratios from these data to exhibit the relation of this phenomenon to the high-energy factorization ansatz of electron-quark scattering and subsequent quark-->pion production mechanisms.     

Emergence of the sub‐THz central peak at phase transitions in artificial BaTiO3/(Ba,Sr)TiO3 superlattices

A prominent central peak in the sub‐THz frequency range was observed in the Raman spectra of BaTiO₃/(Ba,Sr)TiO₃ (BT/BST) superlattice grown on (001)MgO substrate. Both soft and central mode show an anomaly around 200 K and 280 K, which can be correlated with orthorhombic to monoclinic phase transition of BST and BT, respectively. The observed temperature dependence of the central mode enabled us to explain rather broad temperature dependence of the dielectric permittivity previously observed in BT/BST superlattices. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Imaging spin-reorientation transitions in consecutive atomic Co layers on Ru(0001)

By means of spin-polarized low-energy electron microscopy, we show that the magnetic easy axis of one to three atomic-layer thick cobalt films on Ru(0001) changes its orientation twice during deposition: One-monolayer and three-monolayer thick films are magnetized in plane, while two-monolayer films are magnetized out of plane. The Curie temperatures of films thicker than one monolayer are well above room temperature. Fully relativistic calculations based on the screened Korringa-Kohn-Rostoker method demonstrate that only for two-monolayer cobalt films does the interplay between strain, surface, and interface effects lead to perpendicular magnetization.     

Environmental radioactivity of soils and sediments: Egyptian sector of the Nile valley

The activity concentrations of natural ⁴⁰K, ²³²Th, and ²³⁸U in 89 soil and 84 sediment samples collected over the entire Egyptian Nile River basin including the Nile delta are reported based on the results of epithermal neutron activation analysis. The average activity concentrations of ⁴⁰K, ²³²Th, and ²³⁸U equal to 15.3?±?6.6, 15.6?±?11.1 and 220?±?31 Bq/kg, respectively, are significantly lower than those reported for the Upper Continental Crust, World Average Sediments as well as World Average Soils, suggesting the presence of a considerable portion of mafic material, most probably originating from the Ethiopian High Plateau. Their average activity concentrations are statistically the same in soil and sediments, indicating that the Nile sediments and soil material are of the same origin. The main goal of this study was not only to estimate the radiological hazards but also to show the influence of sedimentary material transportable by the Blue Nile from the Ethiopian High Plateau. The different hazard indices like the radium equivalent, gamma index, external hazard as well as the internal hazard show a low radiological exposure either on direct contact or if local mud bricks are used in the construction of dwellings.     

Identification of source terms in wave equation with dynamic boundary conditions

This paper studies an inverse hyperbolic problem for the wave equation with dynamic boundary conditions. It consists of determining some forcing terms from the final overdetermination of the displacement. First, the Fréchet differentiability of the Tikhonov functional is studied, and a gradient formula is obtained via the solution of an associated adjoint problem. Then, the Lipschitz continuity of the gradient is proved. Furthermore, the existence and the uniqueness for the minimization problem are discussed. Finally, some numerical experiments for the reconstruction of an internal wave force are implemented via a conjugate gradient algorithm.     

Dynamic nuclear polarization at 9T using a novel 250 GHz gyrotron microwave source. 2003

In this communication, we report enhancements of nuclear spin polarization by dynamic nuclear polarization (DNP) in static and spinning solids at a magnetic field strength of 9 T (250 GHz for g = 2 electrons, 380 MHz for ¹H). In these experiments, ¹H enhancements of up to 170 ± 50 have been observed in 1-¹³C-glycine dispersed in a 60:40 glycerol/water matrix at temperatures of 20 K; in addition, we have observed significant enhancements in ¹⁵N spectra of unoriented pf1-bacteriophage. Finally, enhancements of ∼17 have been obtained in two-dimensional ¹³C–¹³C chemical shift correlation spectra of the amino acid U–¹³C, ¹⁵N-proline during magic angle spinning (MAS), demonstrating the stability of the DNP experiment for sustained acquisition and for quantitative experiments incorporating dipolar recoupling. In all cases, we have exploited the thermal mixing DNP mechanism with the nitroxide radical 4-amino-TEMPO as the paramagnetic dopant. These are the highest frequency DNP experiments performed to date and indicate that significant signal enhancements can be realized using the thermal mixing mechanism even at elevated magnetic fields. In large measure, this is due to the high microwave power output of the 250 GHz gyrotron oscillator used in these experiments.     

Realization of single-mode telluride rib waveguides for mid-IR applications between 10 and 20 μm

The feasibility of all-telluride integrated optics devices based on waveguides presenting a single-mode behavior in the spectral range (10-20 μm) is demonstrated. These waveguides are constituted of a several micrometer thick Te(82)Ge(18) film deposited onto a Te(75)Ge(15)Ga(10) bulk glass substrate by thermal coevaporation and further etched by reactive ion etching under the CHF(3)/O(2)/Ar atmosphere. The obtained structures were proven to behave as channel waveguides with a good single-mode transmission over the whole spectral range. These results allowed validating our technological solution for the fabrication of integrated optics modal filters for spatial interferometry.