Publications

Ternary metal sulfides having layered morphology are considered as potential active materials for various applications. Herein, Nb

No abstract is provided for this article.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

The lengths of the carbonyl as well as of the adjacent C-N and C-C bonds in peptides are shown to vary systematically with the central C-N bond length. Results of ab initio calculations on N-methylacetamide and its Li+, Na+ and Mg2+ complexes are also discussed.

Magnetic frustration: The diverse nature of interactions occurring within kagome structures arise due to the interplay between the frustrated kagome geometry and the integer spin moment of the magnetic ions (see figure showing spin densities). Distortion in the kagome plane leads to Dzyaloshinsky-Moriya (DM) interactions at low temperatures giving rise to partial magnetic polarization.

Abstract In the light of the finding that carbon nanotubes get functionalized on reaction with acid and other oxidizing agents, the structures and shapes of nanotube derivatives resulting from possible reaction between functionalized nanotubes, are obtained by an energy minimization procedure and the structures, so obtained, are compared with the observed microscopic images. The shapes of fullerene -like and nanotupe - like structures containing seven - membered rings, in addition to six and five - membered rings, are depicted along with the structures of bent nanotubes containing similar ring systems. Diamond - graphite hybrid structures which constitute an important class of carbon materials are also investigated.

Properties of the hole-doped Ln1-xAxMnO3 (Ln = rare earth, A = alkaline earth, x < 0.5) are compared with those of the electron-doped compositions (x > 0.5). Charge ordering is the dominant interaction in the latter class of manganates unlike ferromagnetism and metallicity in the hole-doped materials. Properties of charge-ordered (CO) compositions in the hole- and electron-doped regimes, Pr0.64Ca0.36MnO3 and Pr0.36Ca0.64MnO3, differ markedly. Thus, the CO state in the hole-doped Pr0.64Ca0.36MnO3 is destroyed by magnetic fields and by substitution of Cr3+ or Ru4+ (3%) in the Mn site, while the CO state in the electron-doped Pr0.36Ca0.64MnO3 is essentially unaffected. It is not possible to induce long-range ferromagnetism in the electron-doped manganates by increasing the Mn−O−Mn angles up to 165 and 180° as in La0.33Ca0.33Sr0.34MnO3; application of magnetic fields and Cr/Ru substitution (3%) do not result in long-range ferromagnetism and metallicity. Application of magnetic fields on the Cr/Ru-doped, electron-doped manganates also fails to induce metallicity. These unusual features of the electron-doped manganates suggest that the electronic structure of these materials is likely to be entirely different from that of the hole-doped ones, as verified by first-principles linearized muffin-tin orbital calculations.

Cadmium phosphochlorides, Cd4P2Cl3 and Cd7P4Cl6, possess cadmium atoms differently bonded to chlorine and phosphorus ligands. A combined experimental and theoretical study has been carried out to examine the effect of manganese substitution in place of cadmium in these compounds. Experimentally it is found that manganese prefers the Cd7P4Cl6 phase over Cd4P2Cl3. First-principles calculations reveal, stabilization of Cd7P4Cl6 upon Mn-substitution with a significant reduction in the formation energy when Mn2+ is substituted at Cd-sites coordinated octahedrally by Cl-ligands. Substitution of Mn2+ at two different Cd-sites in these compounds not only alters their formation energy differently but also causes a notable change in the electronic structures. In contrast to n-type conductivity in pristine Cd7P4Cl6, Mn2+ substituted Cd7-y Mn y P4Cl6 analogues exhibit p-type conductivity with a remarkable enhancement in the photochemical HER activity and stability of the system. Photochemical properties of pristine and substituted compounds are explained by studying the nature of charge carriers and their dynamics.

UV photodetectors based on ZnO nanorods prepared by two methods have been fabricated by a simple drop casting procedure. The detectors show good performance at 375 nm giving satisfactory values of responsivity, external quantum efficiency and photoconductive gain. The performance of ZnO nanorods prepared at low temperatures, containing a larger concentration of defects, is found to be superior.