http://localhost:8080/xmlui/handle/123456789/50 Wed, 28 Jan 2026 11:23:50 GMT 2026-01-28T11:23:50Z http://localhost:8080/xmlui/handle/123456789/1959 Title: A Study of Structure and Electronic Properties of Chalcopyrites Semiconductor Invoking Density Functional Theory Authors: PrabhatRanjan; PanchamKumar; Tanmoy Chakraborty; ManishaSharma; Susheela Sharma Abstract: Ternary chalcopyrites, having general formula AIBIIIC2, are of considerable research interest due to their optoelectronic applications as solar energy converters, nonlinear optical devices, light emitting diodes and detectors. In this study, an attempt has been made to correlate optoelectronic properties of CuTiX2 (X = S, Se and Te) with computed Density Functional Theory based electronic descriptors. The ground state configurations and low lying isomers of CuTiX2 (X = S, Se and Te) are analyzed invoking electronic structure theory. Our computed HOMO-LUMO energy gap (2.405 eV–3.197 eV) signifies CuTiX2 as potential candidate for solar cell applications. CuTiS2 and CuTiTe2 exhibit the maximum and the minimum energy gap respectively. HOMO-LUMO energy gap maintains an expected trend with DFT based global descriptors. A close agreement between our computed results and experimental data establishes the importance of present study. Wed, 01 Jan 2020 00:00:00 GMT http://localhost:8080/xmlui/handle/123456789/1959 2020-01-01T00:00:00Z http://localhost:8080/xmlui/handle/123456789/1953 Title: Studies on Sodium lauryl sulphate supported Thorium (IV) phosphate: A New Surfactant supported Cation exchange resin, Useful in Water Purification Authors: Amita Somya; Mamata Singh Abstract: Background: With increasing population and decreased quality of drinking water, there is a great demand for the development of new materials and methods that can find applications in the purification of water. This paper presents our small effort from pollution to solution by presenting the synthesis method of new sodium lauryl sulphate supported thorium (IV) phosphate, its characterization, and disquisition of analytical applications by executing some dual separations of calcium. Methods: Sodium lauryl sulphate thorium (IV) phosphate was synthesized by sol gel method. The synthesized exchanger was characterized by some physico-chemical studies like powdered X-ray diffraction, Scanning electron microscopy, Thermo gravimetric-differential thermal analysis, EDAX and Fourier transform-infrared study and was also checked for its competency towards the ion exchange processes and in analytical chemistry. Results: The prominent characteristic of Sodium lauryl sulphate supported Thorium (IV) phosphate has been its tremendously high ion exchange capacity for sodium ions (3.10 meq/g) which is almost two and half times more than the exchange capacity of Thorium (IV) phosphate (ThP), i.e., 1.3 meq/g. The material was resulted in fibrous sheet which is quite thermally, mechanically stable and poorly crystalline. The material has shown selectivity towards Ca2+ and Hg2+ ions. Conclusion: The synthesized cation exchange material has been found quite thermally stable, showing drastically high exchange capacity and selectivity towards Hg2+ and Ca2+ metal ions which might be because of the use of an anionic surfactant, sodium lauryl sulphate while synthesis of Th (IV) phosphate which has played a key role in enhancing the exchange capacity and adsorption of specific metals as well. Therefore, based on the results obtained, the above said materials can find applications in water purification processes and also, in environmental pollution control where removal of Hg2+ and Ca2+ is required. Fri, 01 Jan 2021 00:00:00 GMT http://localhost:8080/xmlui/handle/123456789/1953 2021-01-01T00:00:00Z http://localhost:8080/xmlui/handle/123456789/1960 Title: A Comparative Study of Structure, Stabilities And Electronic Properties Of Neutral And Cationic [AuSin]Λ And [Sin+1]Λ (Λ = 0, +1; N = 1–12) Nanoalloy Clusters Authors: Prabhat Ranjana; Tanmoy Chakraborty Abstract: Structure, stabilities and electronic properties of [AuSin]λ and [Sin+1]λ (λ = 0, +1; n=1-12) nanoalloy clusters are studied invoking Density Functional Theory methodology. To understand the chemical stability of the lowest energy structure of cluster, chemical parameters like, Binding Energy, Fragmentation Energy, Second Order Difference in Energy and HOMO-LUMO energy gap are studied with the variation of cluster size. The binding energy of neutral and cationic Sin+1 and AuSin clusters is gradually increasing along with the cluster size n. The second order difference in energy for pure Sin+1 and doped cluster AuSin shows an interesting odd-even alternation behavior. It is found that Si7, AuSi5, [Si5]+ and [AuSi7]+ are the most stable clusters. The HOMO-LUMO energy gap of neutral and cationic AuSin cluster is high as compare to their corresponding neutral and cationic Sin+1 cluster. It indicates that doping of Au atom enhances the energy gap of silicon clusters. The computed HOMO-LUMO gap of neutral and cationic AuSin clusters are in the range of 1.35–2.94 eV, which is suitable for microelectronics, optoelectronic devices and photovoltaics applications. Density Functional Theory based descriptors viz. Electronegativity, Hardness, Softness and Electrophilicity Index are also reported. The HOMO-LUMO energy gap of pure Si and doped cluster AuSin displays odd-even oscillation behavior as a function of cluster size, n. The close agreement between theoretical and experimental results supports and validates our computational analysis. Wed, 01 Jan 2020 00:00:00 GMT http://localhost:8080/xmlui/handle/123456789/1960 2020-01-01T00:00:00Z http://localhost:8080/xmlui/handle/123456789/1952 Title: Nano NiO-an efficient and a reusable catalyst for the one-pot synthesis of novel tetrahydropyridine-3-carboxylates under sonication Authors: NikhathFathima Abstract: An elegant, atom efficient protocol for the synthesis of a series of pharmacologically interesting polysubstituted tetrahydropyridine-3-carboxylates has been developed via a one-pot four-component cyclocondensation reaction of Meldrum’s acid, arylaldehydes, aromatic amines and ethyl cyanoacetate catalyzed by NiO nanoparticles in ethanol under ultrasound irradiation. In comparison with the reported methods, our approach is convenient and offers several benefits such as milder reaction conditions, shorter reaction time, excellent yields, and use of reusable catalyst and is environmentally benign. We have herein demonstrated a successful conjuction of NiO nanoparticles and sonication in the synthesis of tetrahydropyridine-3-carboxylates by multicomponent approach. Fri, 01 Jan 2021 00:00:00 GMT http://localhost:8080/xmlui/handle/123456789/1952 2021-01-01T00:00:00Z