Effects of hydrogen on the structure of electrodeposited Cr films have been investigated by combining X-ray diffraction and thermal desorption spectroscopy, systematically varying the plating conditions. A large amount of hydrogen was dissolved at high current densities in a Cr-rich bath at low temperatures, and caused structural changes from bcc to hcp and fcc hydrides with increasing hydrogen...

In this work the field ion microscopy technique was used in order to examine hydrogen-induced changes in palladium surface structure in the context of surface palladium hydrides formation. The goal of the study is to determine the crystallographic planes on which the particles of interest are formed with greatest intensity. Employing a method which consists in finding the differences in the bri...

Unique preferred localized valence structures for B2H6, B4H10, B5H,, and B6H10 have been found from accurate self-consistent field wavefunctions by maximizing Coulomb repulsions of electron pairs within orbitals. Objective evidence has thus been obtained for two-centre BH, three-centre bridge BHB, two-centre BB and central three-centre BBB bonds, but not, as yet, for open three-centre BBB bonds...

The photochemical reaction of Tp'Rh(L)(eta2-PhN=L) [Tp' = tris-(3,5-dimethyl pyrazolyl)borate, L = CNCH(2)CMe(3)] to form the coordinatively unsaturated reactive fragment, [Tp'Rh(L)], in the presence of alkylnitriles has been studied. The [Tp'Rh(L)] complex has been shown to selectively activate the primary C H terminus of acetonitrile, propionitrile, butyronitrile, and valeronitrile. The resul...

Quantum chemical calculations, using gradient-correct density functional at the BP86 level in conjunction with TZ2P basis sets, have been carried out for the radon hydrides HRnY (with Y = F, Cl, Br, I, CCH, CN, and NC). The bonding in HRnY is studied using different bond ruptures, establishing the role of those stabilizing (and destabilizing) factors that prevent these species to be dissociated...

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Using combined neutron spectroscopy and first-principles calculations, we investigated the electronic structure and vibrational dynamics of the recently discovered class of ternary hydrides Li4Tt2H (Tt=Si and Ge). In these compounds, all hydrogen atoms are located in a single type of Li6-defined octahedral site. The Tt atoms form long-range Tt-Tt chains sandwiched between each Li6-octahedra lay...

Quantum Monte Carlo methods are used to investigate the binding of a positron to the alkali-metal hydrides, XH (X = Na and K). We obtain positron affinities for the NaH and KH molecules of 1.422(10) eV and 2.051(39) eV, respectively. These are considerably larger than the previous results of 1.035 eV and 1.273 eV obtained from multireference single- and double-excitation configuration interacti...

Monophase thorium–zirconium hydrides (ThZr2Hx) have been fabricated starting from a metallic alloy and the hydrogen stoichiometry determined by X-ray diffraction. Incoherent Quasielastic Neutron Scattering (IQNS) on the hydrides was conducted over the temperature range 650–750 K at the Backscattering Silicon Spectrometer (BASIS) at the Spallation Neutron Source (SNS) at ORNL. The isotropic Chud...