Solid State and Structural Chemistry Unit (SSCU): Recent submissions
Now showing items 21-40 of 281
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Investigations of the interaction of molecules with clean and modified transition metal surfaces by techniques of electron spectroscopy
We have hitherto discussed the features of adsorbed oxygen on a variety of metal surfaces as characterised by the techniques of electron spectroscopy. Specifically, the characteristics of the different oxygen species O²?, ... -
Studies on porous iron electrodes for alkaline storage batteries and supplementary investigation on porous lead electrodes of lead-acid
It has been demonstrated that an analysis of the open-circuit transients is useful for understanding several aspects of the alkaline iron electrodes. It provides diagnostic criteria for studying the effect of additives. ... -
A Study of electronic structure and semiconductor-metal transitions in perovskite oxides
In this chapter we discuss the semiconductor-metal transition in La???Sr?CoO?. We study the electrical resistivity, X-ray photoelectron spectroscopy (XPS), Ultraviolet photoelectron spectroscopy (UPS), Auger electron ... -
Computer simulation studies of ionic motion in nasicon-type superionic conductors
In summary, a new interionic potential function for Li? with the Zr?(PO?)? framework of the LiZr?(PO?)? system, consisting of three terms-Coulombic, repulsive, and charge-polarizability interaction-has been proposed. ... -
Studies on the synthesis, Structure and Properties of Amine - Templated Arsenate frameworks
Amine-templated open-framework gallium arsenates with one- (I), two- (II and IV) and three-dimensionally (III–V) extended structures have been isolated and characterized. The exclusive presence of only one type of SBU in ... -
Novel layered and network metal oxides: synthesis and characterization.
The present investigation shows that reaction of electropositive metal iodides with the transition-metal oxides containing reducible cations affords a novel route for the synthesis of oxide bronzes as well as lower valence ... -
Electronic structure and Photophysical study of semiconducting nanocrystallites
Sizable photocurrent was observed from the CdS-4.5 and CdS-2.2 nanocrystalline films, although the EL efficiency was weak. The I-V characteristic of CdS-4.5 and CdS-2.2 has a typical diode behavior with the onset voltage ... -
Transport properties of binary mixture
In this paper, we have presented molecular dynamics (MD) simulations and mode coupling theory (MCT) calculations of the composition dependence of viscosity in binary mixtures. We have proposed two models to capture the ... -
Studies on Advanced Soluble Lead Redox Flow Batteries: Concepts to Contexts
Redox flow batteries (RFBs) offer to make renewable energy storage more affordable, alongside accelerating opportunities for utility-scale development of solar/wind energy storage. Redox flow batteries (RFBs) have many ... -
Synthesis, Structure, and Properties of Inorganic Oxides
A wide variety of oxide materials (based on rock salt, spinel, corundum, perovskite, garnet, and pyrochlore) have highly adaptable structures, and their properties can easily be modified by suitable substitutions at various ... -
Density matrix renormalization group studies of low-dimensional magnetic systems and conjugated polymers
To conclude, we have performed symmetrized DMRG calculations on the extended Hubbard–Peierls model. We have presented the dependences of exciton binding energy both on alternation ? and nearest-neighbor interaction parameter ... -
Extensions of mode coupling theory to study diffusion and viscosity and applications to chemical dynamics
In this chapter, the existing mode coupling theory [14] has been extended to calculate the diffusion of a tagged molecule and to study the dynamics of a neat liquid. It has been shown that in the earlier theory the definition ... -
Studies on the ionic conduction in metal oxides and composite electrolytes with a supplementary study of the dielectric properties of some novel oxides of the Aurivillius family
The present investigation suggests that the charge-carrier concentration in the composites exhibiting conductivity enhancements is as high as in a fast-ion conductor. The study also proves that both morphology and particle ... -
Slow dynamics in binary and polydisperse liquids : mode coupling theory and computer simulation studies of diffusion, density relaxation and composition fluctuation
Isothermal–Isobaric (NPT) Ensemble Molecular Dynamics Simulations of Composition Fluctuations and Diffusion in Binary Mixtures In this chapter, isothermal–isobaric (NPT) ensemble molecular dynamics simulations have been ... -
Theoretical study of the linear and nonlinear optical properties of conjugated systems
Hyperpolarizabilities of conjugated ?-electron systems within and correlated Pariser–Parr–Pople (PPP) Hamiltonian have been studied. The polarizabilities of polyenes have been used to estimate the shift in optical gaps in ...