Publications

CCDC 274226: Experimental Crystal Structure Determination

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.

Effect of Mn²⁺ substitution on the structure, properties and HER activity of cadmium phosphochlorides

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.

Document Level Sentiment Analysis Using Aspect Based Approach for Movie Reviews

No abstract is provided for this article.

Solvothermal synthesis of CdO and CuO nanocrystals

Nanocrystals of CdO have been obtained by the decomposition of the cupferron complex in the presence of tri-n-octylphosphine oxide (TOPO) under solvothermal conditions. The precursor:TOPO ratio plays an important role in determining the size of the nanocrystals. The nanocrystals have been characterized by electron microscopy, absorption spectroscopy and fluorescence spectroscopy, besides X-ray diffraction. The CdO nanocrystals are single crystalline and show evidence for quantum confinement. CuO nanocrystals could also be prepared by the decomposition of the cupferronate under solvothermal conditions, the particle size being controlled by the initial precursor concentration.

UV Photodetectors Based on ZnO Nanorods: Role of Defect-Concentration

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.

Computer Simulation of Transformations in Solids

Erratum: Electron states of the HCl dimer [J. Chem. Phys. <b>95</b>, 7389 (1991)]

First Page

Synthesis, characterisation, electrocatalytic HER activity, and electrical resistivity of 3R-NbS₂ nanosheets

3R-NbS 2 nanosheets were obtained at high temperature by decomposing of the Nb–HDA complex with H 2 S gas in a N 2 atmosphere. The temperature-dependent electrical resistivity and electrochemical HER activity of 3R-NbS 2 were measured.

Isotope effects on the oscillator strengths of the n -&gt; * transitions of acetaldehyde and acetone

The oscillator strengths of the vibrationally allowed n → π* transitions of acetaldehyde and acetone and their deuterated derivatives are shown to depend mainly on the vibrational frequencies of the mixing modes in the deuterated and undeuterated species. Quantitative agreement is found between the calculated and observed intensity ratios fD/fH.

Spectroscopy in Inorganic Chemistry

Unknown

Charge Density Study of the Polymorphs of <i>p</i>-Nitrophenol

A careful investigation of the structures and charge densities of the β and α polymorphs of p-nitrophenol has been carried out. Although the two forms crystallize in different monoclinic cells, the crystal densities are similar. There are, however, several differences in the intramolecular structural features of the two forms, including the C−C−O bond angles and the N−O distances. The α form exhibits a large number of intermolecular hydrogen contacts. More importantly, a detailed charge density analysis of the two forms has brought out significant differences in the charge distribution in both the intra- and the intermolecular hydrogen bonding regions. Deformation density maps reveal many differences in the bonding regions of the molecule in the two forms. Charge migration from the benzene ring region of the molecule to the nitro and the hydroxyl groups occurs as the structure changes from the β to the α form. Relief maps of the negative Laplacians in the plane of the intermolecular hydrogen bonds show polarization of the oxygen lone-pair electrons toward hydrogen. The molecular dipole moments in the solid state, derived from the pseudoatomic charges in the β and α structures, are considerably larger (∼20 D) than the value in the free molecule.

Science and technology of nanomaterials: current status and future prospects

No abstract is provided for this article.

Borocarbonitrides, BxCyNz

Various forms of carbon, especially the nanocarbons, have received considerable attention in recent years. There has also been some effort to investigate borocarbonitrides, BxCyNz, comprising besides carbon, the two elements on either side. Although uniformly homogeneous compositions of borocarbonitrides may be difficult to generate, there have been attempts to prepare them by solid state as well as gas phase reactions. Some of the products so obtained show evidence for the presence of BCN networks. Then, there are composites (G–BN) containing hexagonal BN (h-BN) and graphene (G) domains, G1−x(BN)x, in varying proportions. Nanotubes of BxCyNz have been reported by several workers. The borocarbonitrides exhibit some interesting electronic and gas adsorption properties. Thus, some of the preparations show selective CO2 adsorption. They also exhibit excellent characteristics for supercapacitor applications. In order to understand the nature of these understudied materials, it is necessary to examine the results from first-principles calculations. These calculations throw light on the variation in the band gap of G–BN with the concentration of h-BN, for different geometries of the domains and their boundaries. The possibility of formation of Stone–Wales (SW) defects at the interfaces of graphene and h-BN has been studied and the estimates of the formation energies of SW defects at the interfaces are ∼4 to 6 eV. The presence of such defects at the interfaces influences the electronic structure near the band gap and the associated properties. For example, adsorption of CH4 and CO2 occurs with significantly stronger binding at the interfacial defects.

Novel properties of 0D metal–organic polyhedra bonded to the surfaces of 2D graphene and 1D single-walled carbon nanotubes

Stabilization of individual 0D metal–organic polyhedra (MOP) on 2D graphene and 1D single-walled carbon nanotube (SWNT) surfaces results in a significant improvement of porosity, surface area and catalytic activity of the composites.

Electronic and magnetic properties of LaNi1−xCoxO3, LaCo1−xFexO3 and LaNi1−xFexO3

LaNi1−x Co x O3 shows itinerant d-electron behavior similar to LaNiO3 up to x = 0.5. In the range 0.5 < x < 1.0, the cobalt spin state equilibrium is markedly affected; the localized-itinerant electron transition of LaCoO3 is not seen when x < 0.95. In LaCo1−x Fe x O3, itinerancy of d-electrons decreases with increase in x and the compositions with x > 0.5 are similar to LaFeO3. If x > 0.1, the localized-itinerant electron transition is not seen and the cobalt spin state equilibrium is considerably altered. In LaNi1−x Fe x O3, itinerancy decreases with increase in x. These observations can be satisfactorily explained in terms of Goodenough's energy band schemes.

CCDC 203871: Experimental Crystal Structure Determination

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.

Effect of cation size and size-disorder on the magnetic and electron transport properties of La0.7−xLnxSr0.3MnO3 (Ln=Gd and Dy)

Magnetic and electron transport properties of La0.7−x Ln x Sr0.3MnO3 with Ln=Gd and Dy have been investigated over a wide range of compositions to explore the effects of the radius of the A-site cation, 〈r A〉, and the size-disorder as measured by σ 2. These manganates exhibit ferromagnetism and insulator–metal transitions up to a critical value of x (x c), with the T c (T IM) values decreasing with 〈r A〉. When x⩾x c, however, the manganates cease to be ferromagnetic and instead they show an abrupt decrease in magnetization and increase in resistivity, suggesting the likely occurrence of electronic phase separation.

ChemInform Abstract: Synthesis of Inorganic Nanotubes

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a “Full Text” option. The original article is trackable via the “References” option.