International Nuclear Information System (INIS)

The total and differential atomic pair-correlation functions of an icosahedral (quasicrystalline) solid were determined for the first time, directly by the differential anomalous-x-ray-scattering technique using synchrotron radiation. The observed atomic distances involving uranium atoms in icosahedral Pd/sub 58.8/U/sub 20.6/Si/sub 20.6/ suggest the presence of a quasicrystalline sublattice with vertex decoration. The pair distribution functions in the icosahedral and amorphous phases are similar up to the second-nearest neighbors, or up to 6 A-circle.

International Nuclear Information System (INIS)

The thermal transformation of Al-base icosahedral phases was studied in-situ by real time neutron powder diffraction. Different compositions have been selected in order to vary the initial phase morphology and change the neutron scattering contrast between species. Alloys with low silicon and large aluminium contents produce first the orthorhombic O-Al_6Mn modification. In alloys with larger silicon content, the #alpha#-AlMnSi cubic phase appears soon after the beginning of the transformation but is still preceeded by O-Al_6Mn. Depending on compositions, the crystallization of the icosahedral phase is controlled either by the diffusion of Al through its interface with the residual fcc aluminium or that of Si within the bulk. The results are discussed in the light of current structural models. (author) 40 refs., 14 figs., 3 tabs.

CERN Document Server

While dealing with molecular systems, it is highly advantageous to work with a basis set which has definite total spin and also belongs to a definite irreducible representation of its symmetry (point) group. But unfortunately, there hadn't been any general simple technique to deal with the problem, especially when molecule possesses non-Abelian point group symmetry. In a previous paper \\cite{sahoo}, we presented a general technique which is a hybrid method based on Valence Bond basis and the basis of z-component of the total spin. The technique is applicable to all types of point groups and is easy to implement on computer. We illustrated the power of the method by applying it to a molecular magnetic system. Here we extend the method to electronic systems and demonstrate this extended technique by applying it to a model icosahedral half-filled electronic system (12 sites). Reasons we took this model are, its a system with huge Hilbert space (dimension 1,778,966; ...

CERN Document Server

material, and that these magnetic properties vary systematically with the diameter of the spherical pores within the films. A new oscillation effect has been observed for the coercivity of macroporous Ni sub 8 sub 0 Fe sub 2 sub 0 film with different pore layer thickness. sphere templates, the resulting films show well-formed, regular, two- and three-dimensional macroporous networks consisting of spherical pores arranged in a highly ordered face centred cubic (fee) structure. The spherical voids are interconnected by a series of smaller windows that form an open porous structure embedded in the material framework. The diameter of the spherical pores can be precisely changed over the range from 200 to 1000 nm by changing the diameter of the latex spheres used to form the templates. The resulting macroporous material structures are robust, self-supported, dense, polycrystalline, uniform and free from filling defects and contamination or problems ...

British Library Electronic Table of Contents (United Kingdom)

Assembly of icosahedral capsids of proper size and symmetry is not understood. Residue F170 in bacteriophage P22 coat protein is critical for conformational switching during assembly. Substitutions at this site cause assembly of tubes of hexamerically arranged coat protein. Intragenic suppressors of the ts phenotype of F170A and F170K coat protein mutants were isolated. Suppressors were repeatedly found in the coat protein telokin-like domain at position 285, which caused coat protein to assemble into petite procapsids and capsids. Petite capsid assembly strongly correlated to the side chain volume of the substituted amino acid. We hypothesize that larger side chains at position 285 torque the telokin-like domain, changing flexibility of the subunit and intercapsomer contacts. Thus, a sing...

Energy Technology Data Exchange (ETDEWEB)

A massively-parallel ab initio computer code, which uses Gaussian bases, pseudopotentials, and the local density approximation, permits the study of transition-metal systems with literally hundreds of atoms. We present total energies and relaxed geometries for Ru, Pd, and Ag clusters with N = 55, 135, and 140 atoms; we also used the DMOL code to study 13-atom Pd and Cu clusters, with and without hydrogen. The N = 55 and 135 clusters were chosen because of simultaneous cubo-octahedral (fcc) and icosahedral (icos) sub-shell closings, and we find icos geometries are preferred. Remarkably large compressions of the central atoms are observed for the icos structures (up to 6% compared with bulk interatomic spacings), while small core compressions ({approx} 1 %) are found for the fcc geometry. In contrast, large surface compressive relaxations are found for the fcc clusters ({approx} 2-3% in average nearest neighbor spacing), while the icos surface displays small ...