30 research outputs found
Multi-phonon scattering and Ti-induced hydrogen dynamics in sodium alanate
We use ab initio methods and neutron inelastic scattering (NIS) to study the
structure, energetics, and dynamics of pure and Ti-doped sodium alanate
(NaAlH_4), focusing on the possibility of substitutional Ti doping. The NIS
spectrum is found to exhibit surprisingly strong and sharp two-phonon features.
The calculations reveal that substitutional Ti doping is energetically
possible. Ti prefers to substitute for Na and is a powerful hydrogen attractor
that facilitates multiple Al--H bond breaking. Our results hint at new ways of
improving the hydrogen dynamics and storage capacity of the alanates.Comment: 5 pages, with 4 postscript figures embedded. Uses REVTEX4 and
graphicx macro
On asymptotic properties of solutions of functional differential equations with linearly transformed argument
On the asymptotic properties of solutions of linear functional differential equations with linearly transformed argument
Flexural Forces of the Working Rollers and the Broadening of Thin Steel Strip in Hot Rolling
Molecular structure of diantipyrylphenylmethane and its complex with neodymium nitrate
The structures of diantipyrylphenylmethane (DAPM) and its complex with neodymium nitrate [Nd(NO3)3 · DAPM · CH3OH] · 2CH3OH are determined by X-ray diffraction. The free ligand adopts a trans conformation with the opposite orientation of the oxygen atoms of the carbonyl groups. In the complex, diantipyrylphenylmethane acts as a bidentate ligand and coordinates the Nd atom through the carbonyl oxygen atoms, thus forming the eight-membered metallocycle. The coordination number of neodymium is nine (six O atoms of the bidentate nitrate groups, two O atoms of diantipyrylphenylmethane, and one O atom of the methanol molecule). © 2002 MAIK "Nauka/Interperiodica"