Modelling the Chemistry of Zeolites by Computer Graphics

The unique structural, adsorptive, and catalytic properties of zeolites are particularly amenable to illustration by computer (especially color) graphics. The siting of cations, the accommodation of guest reactant or product species, as well as the occurrence of various kinds of intergrowths (e.g. twin planes and coincidence boundaries) within these microporous solids can all be effectively portrayed by graphical means in such a manner as to emphasize the shape-selective character of the host zeolite. The dynamics of translational and angular motion of guest species (for example benzene) in a channel of molecular dimensions within a typical zeolitic solid (for example silicalite) can also be probed interactively using appropriate potential functions.     

Some comments on “relation entre structure et conductivite ionique basse temperature Ag3PO4”

The structural and conductivity data on silver orthophospate described recently by Deschizeaux-chèuy et al. are considered in the context of earlier work on the same subject. The results of powder neutron (PND) and single crystal X-ray diffraction (SXD) analyses of Ag₃P0₄ provide a consistent picuture of how the I-Ag₃P0₄ structure evolves with temperature. A comparison of independent analyses of II-Na₃P0₄ by PND and SXD demonstrates that solution and refinement of the structures of even highly disordered superionic materials can, in certain cases, be accomplished using powder diffraction data.     

Elusive Double Perovskite Iodides: Structural,Optical, and Magnetic Properties

Halide double perovskites [A₂M^IM^IIIX₆] are an important class of materials that have garnered substantial interest as non-toxic alternatives to conventional lead iodide perovskites for optoelectronic applications. While numerous studies have examined chloride and bromide double perovskites, reports of iodide double perovskites are rare, and their definitive structural characterization has not been reported. Predictive models have aided us here in the synthesis and characterization of five iodide double perovskites of general formula Cs₂NaLnI₆ (Ln=Ce, Nd, Gd, Tb, Dy). The complete crystal structures, structural phase transitions, optical, photoluminescent, and magnetic properties of these compounds are reported.     

Multiple ionization of argon in coincidence with projectile ions in 60–120 MeV Si q+-Ar collisions

A projectile ion-recoil ion coincidence technique has been employed to study the multiple ionization and the charge transfer processes in collisions of 60–120 MeV Si ^q+ (q = 4−14) ions with neutral argon atoms. The relative contribution of different ionization channels, namely; direct ionization, electron capture and electron loss leading to the production of slow moving multiply charged argon recoil ions have been investigated. The data reported on the present collision system result from a direct measurement in the considered impact energy for the first time. The total ionization cross-sections for the recoil ions are shown to scale as q ^1.7/E _p ^0.5 , where E _p is the energy in MeV of the projectile and q its charge state. The recoil fractions for the cases of total- and direct ionizations are found to decrease with increasing recoil charge state j. The total ionization fractions of the recoils are seen to depend on q and to show the presence of a ‘shell-effect’ of the target. Further, the fractions are found to vary as 1/j ² upto j = 8+. The average recoil charge state 〈j〉 increases slowly with q and with the number of lost or captured electrons from or into the projectile respectively. The projectile charge changing cross-sections σ _qq′ are found to decrease with increasing q for loss ionization and to increase with q for direct-and capture ionization processes respectively. The physics behind various scaling rules that are found to follow our data for different ionization processes is reviewed and discussed.     

Transfer measurements for the Ti+Ni systems at near barrier energies

Large enhancements have been observed in the sub-barrier fusion cross sections for Ti+Ni systems in our previous studies. Coupled channel calculations incorporating couplings to 2⁺ and 3⁻ states failed to explain these enhancements completely. A possibilty of transfer channels contributing to the residual enhancements had been suggested. In order to investigate the role of relevant transfer channels, measurements of one- and two-nucleon transfer were carried out for ^46,48Ti+⁶¹Ni systems. The present paper gives the results of these studies.